User:Tweenk/Infrared bands table

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A draft version of a new infrared spectroscopy correlation table. It is sortable on the bond column using Hill ordering and on the wavenumber. Later some meaningful sortkey may be added to the Group column (e.g. hydrocarbons, carbonyl compounds, amines, etc.), and a more useful sortkey added for the Type column.

At this point the table is about 50% done. There are missing entries for heteroatom vibrations (B, Si, P. S, X, etc.) and heterocyclic ring vibrations, but the part for ketones is fairly comprehensive.


Bond Type Group Wave number Strength Notes
a11b C–C skeletal stretch cyclopropane ring &1025 1025-1017 g
a11b C–C symmetric bend R(CH3)2, i-Pr, t-Bu &1390 1390-1360 g doublet
a11e C=C stretch C=C non-conjugated, acyclic &1680 1680-1630 cmedium
a11e C=C stretch C=C cyclic, C=C–C=C &1680 1680-1580 astrong
a11e C=C stretch C=C=C &1980 1980 g
a11e C=C symmetric stretch C=C=C &1070 1070 g
a11f C≡C stretch R–C≡C–H &2140 2140-2100 astrong forbidden if symmetrically substituted; intensity increases when conjugated with carbonyl
a11f C≡C stretch R–C≡C–R &2260 2260-2190 fvariable intensity increases when conjugated with carbonyl
a12b C–H in-plane bend C=CH2 &1420 1420-1406 g
a12b C–H stretch R–C≡C–H &3315 3315-3270 g
a12b C–H stretch C=C–H, Ar–H, CH3X, CH2X2, cyclopropyl &3100 3100-3000 cmedium
a12b C–H stretch R2CH2, R–CH3 &3000 3000-2800 astrong
a12b C–H stretch epoxides &3050 3050-2990 eweak
a12b C–H stretch OCH3 &2832 2832-2815 g
a12b C–H stretch CHO (aldehydes) &2720 2720 g
a12b C–H bend R–C≡C–H &&660 660-615 g
a12b C–H asymmetric bend CH3 &1460 1460 g
a12b C–H symmetric bend CH3 &1380 1380-1375 g
a12b C–H out-of-plane bend benzene ring &&870 870-670 astrong
a12b C–H out-of-plane bend C=C–H &&980 980-690 astrong
a12b C–H out-of-plane bend aromatics &2000 2000-1650 fvariable overtones
a12b C–H scissor CH2 aliphatic &1467 1467 g
a12b C–H scissor CH2 alicyclic &1455 1455 g
a12b C–H scissor α-CH2 in ketones and esters &1430 1430-1400 g
a12b C–H rock (CH2)n (n > 2) &&720 720-705 cmedium intensity rises with n
a12b C–H bend SiCH3 &1259 ≈1259 astrong
a12b C–H rock SiCH3 &&763 ≈763 astrong
a12b C–H bend Si(CH3)2 &1259 ≈1259 astrong
a12b C–H rock Si(CH3)2 &&855 ≈855 astrong first of two bands; second at 800
a12b C–H rock Si(CH3)2 &&800 ≈800 astrong second of two bands; first at 855
a12b C–H bend Si(CH3)3 &1250 ≈1250 astrong
a12b C–H rock Si(CH3)3 &&840 ≈840 astrong first of two bands; second at 763
a12b C–H rock Si(CH3)3 &&763 ≈763 astrong second of two bands; first at 840
a1Nb C–N stretch Ar–NH2 &1340 1340-1250 astrong
a1Nb C–N stretch Ar2NH &1350 1350-1280 astrong
a1Nb C–N stretch Ar3N &1360 1360-1310 astrong
a1Nb C–N stretch aliphatic amines &1220 1220-1020 dmedium-weak
a1Ne C=N stretch C=N (acyclic, unconjugated) &1700 1700-1630 gvariables wave number depends on polarity of C=N - in some compounds outside of indicated range
a1Ne C=N stretch C=C–C=N (acyclic) &1660 1660-1630 fvariable
a1Ne C=N asymmetric stretch R–N=C=O (isocyanates) &2275 2275-2240 astrong
a1Ne C=N asymmetric stretch R–N=C=S (isothiocyanates) &2100 ≈2100 astrong complex structure due to resonances
a1Ne C=N symmetric stretch R–N=C=S (isothiocyanates) &1080 ≈1080 g
a1Nf C≡N stretch R–C≡N (saturated) &2280 2280-2240 fvariable
a1Nf C≡N stretch Ar–C≡N &2240 2240-2220 fvariable
a1Nf C≡N stretch C=C–C≡N &2235 2235-2215 fvariable
a1Nf C≡N stretch S–C≡N (thiocyanates) &2175 2175-2130 astrong
a1Nf C≡N stretch R–N+≡C– (isonitriles) &2200 2200-2120 astrong
a1Ob C–O stretch Ar–COO–R &1270 1270 astrong
a1Ob C–O stretch CH3–COO–R &1257 1257-1232 astrong
a1Ob C–O stretch CH3–COO–C=C–R &1218 1218-1204 astrong
a1Ob C–O stretch R–COO–R &1200 1200-1190 astrong
a1Ob C–O stretch HCOO–R &1185 1185-1175 astrong
a1Ob C–O stretch R–COO–CH3 &1175 1175-1155 astrong
a1Ob C–O asymmetric stretch R–O–R conjugated ethers &1275 1275-1200 astrong
a1Ob C–O asymmetric stretch R–O–R aromatic ethers &1260 1260-1200 astrong
a1Ob C–O asymmetric stretch R–O–R aliphatic ethers &1150 1150-1070 astrong
a1Ob C–O stretch phenols &1200 1200 astrong
a1Ob C–O stretch tertiary alcohols &1150 1150-1100 cmedium
a1Ob C–O stretch tertiary alcohols &1150 1150-1100 astrong
a1Ob C–O stretch ozonides &1065 1065-1040 g
a1Ob C–O stretch HCOO–R &1200 1200-1180 astrong
a1Ob C–O stretch CH3COO–R &1250 1250-1230 astrong
a1Ob C–O stretch CH3COO–Ar &1205 ≈1205 astrong
a1Ob C–O stretch CH3CH2COO–R and higher carboxylic esters &1250 1250 astrong
a1Ob C–O stretch C=C–COO–R, R–OOC–C=C–COO–R &1300 1300-1200 astrong first of two bands, second at 1180-1130
a1Ob C–O stretch C=C–COO–R, R–OOC–C=C–COO–R &1180 1180-1130 astrong second of two bands, first at 1300-1200
a1Ob C–O stretch Ar–COO–R, phthalates &1310 1310-1250 astrong first of two bands, second at 1150-1100
a1Ob C–O stretch Ar–COO–R, phthalates &1150 1150-1100 astrong second of two bands, first at 1310-1250
a1Oc CO asymmetric stretch COO– (carboxylates) &1610 1610-1550 astrong
a1Oc CO symmetric stretch COO– (carboxylates) &1410 1410-1300 astrong
a1Oe C=O stretch R–CO–R (saturated, acyclic) &1725 1725-1705 astrong
a1Oe C=O stretch C=C–CO–R &1685 1685-1660 astrong
a1Oe C=O stretch C=C–CO–C=C &1670 1670-1660 astrong
a1Oe C=O stretch Ar–CO– &1700 1700-1680 astrong
a1Oe C=O stretch Ar–CO–Ar &1670 1670-1660 astrong
a1Oe C=O stretch CX–CO–R &1745 1745-1725 astrong
a1Oe C=O stretch CX2–CO &1765 1765-1745 astrong
a1Oe C=O stretch α-diketones &1730 1730-1710 astrong
a1Oe C=O stretch β-diketones (enolized) &1640 1640-1540 astrong
a1Oe C=O stretch γ-diketones &1725 1725-1705 astrong
a1Oe C=O stretch cyclohexanones &1725 1725-1705 astrong also larger alicyclic saturated ketones
a1Oe C=O stretch cyclopentanones &1750 1750-1740 astrong
a1Oe C=O stretch cyclobutanones &1775 1775 astrong
a1Oe C=O stretch quinones (two CO groups in same ring) &1690 1690-1660 astrong
a1Oe C=O stretch quinones (two CO groups in different rings) &1655 1655-1635 astrong
a1Oe C=O stretch CHO (saturated) &1740 1740-1720 astrong
a1Oe C=O stretch C=C–CHO &1705 1705-1680 astrong
a1Oe C=O stretch C=C–C=C–CHO &1680 1680-1660 astrong
a1Oe C=O stretch Ar–CHO &1715 1715-1695 astrong
a1Oe C=O stretch HO–C=C–CHO &1670 1670-1645 astrong
a1Oe C=O stretch COOH (aliphatic, dimer) &1725 1725-1700 astrong
a1Oe C=O stretch CX–COOH (aliphatic) &1740 1740-1720 astrong
a1Oe C=O stretch C=C–COOH &1715 1715-1690 astrong
a1Oe C=O stretch Ar–COOH &1700 1700-1680 astrong
a1Oe C=O stretch COOH (internally bonded hydrogen) &1670 1670-1650 astrong
a1Oe C=O stretch COO–R &1750 1750-1735 astrong
a1Oe C=O stretch C=C–COO–R, Ar–COO–R &1730 1730-1715 astrong
a1Oe C=O stretch CO–COO–R &1755 1755-1740 astrong
a1Oe C=O stretch HO–C=C–COO–R &1650 ≈1650 astrong
a1Oe C=O stretch salicylates, anthranilates &1690 1690-1670 astrong
a1Oe C=O stretch CO–S–R &1725 1725-1670 astrong
a1Oe C=O stretch δ-lactones &1750 1750-1735 astrong
a1Oe C=O stretch δ-lactones, spiro &1795 1795-1786 astrong
a1Oe C=O stretch γ-lactones &1780 1780-1740 astrong
a1Oe C=O stretch α,β-unsaturated γ-lactones &1760 1760-1740 astrong
a1Oe C=O stretch β,γ-unsaturated γ-lactones &1800 ≈1800 astrong
a1Oe C=O stretch γ-lactones, spiro &1781 1781-1777 astrong
a1Oe C=O stretch β-lactones &1820 ≈1820 astrong
a1Oe C=O stretch COX (acyl halides) &1815 1815-1770 astrong
a1Oe C=O stretch CO–O–CO (acyclic) &1850 1850-1800 astrong first of two bands, second at 1790-1740
a1Oe C=O stretch CO–O–CO (acyclic) &1790 1790-1740 astrong second of two bands, first at 1850-1800
a1Oe C=O stretch CO–O–CO (cyclic, 5-membered ring) &1870 1870-1820 astrong first of two bands, second at 1800-1750
a1Oe C=O stretch CO–O–CO (cyclic, 5-membered ring) &1800 1800-1750 astrong second of two bands, first at 1870-1820
a1Oe C=O stretch CO–O–O (acyl peroxides) &1820 1820-1810 astrong first of two bands, second at 1800-1780
a1Oe C=O stretch CO–O–O (acyl peroxides) &1800 1800-1780 astrong second of two bands, first at 1820-1810
a1Oe C=O stretch Ar–CO–O–O &1805 1805-1780 astrong first of two bands, second at 1785-1755
a1Oe C=O stretch Ar–CO–O–O &1785 1785-1755 astrong second of two bands, first at 1805-1780
a1Oe C=O stretch R–O–CO–O–R (carbonates) &1830 1830-1740 astrong
a1Oe C=O stretch H2N–COO–R &1738 1738-1732 astrong
a1Oe C=O stretch H2N–CO–S–R &1700 1700-1650 astrong
a1Oe C=O stretch Cl–COO–R &1810 1810-1770 astrong
a1Oe C=O stretch CO–NH2 &1650 ≈1650 astrong Amide I; in solid state
a1Oe C=O stretch CO–NH2 &1715 1715-1675 astrong Amide I; in dilute solution
a1Oe C=O stretch CO–NHR &1680 1680-1630 astrong Amide I; in solid state
a1Oe C=O stretch CO–NHR &1700 1700-1670 astrong Amide I; in dilute solution
a1Oe C=O stretch CO–NR2 &1670 1670-1630 astrong Amide I
a1Oe C=O stretch lactams (large ring) &1680 ≈1680 astrong Amide I
a1Oe C=O stretch unfused γ-lactams &1700 ≈1700 astrong Amide I
a1Oe C=O stretch fused γ-lactams &1750 1750-1700 astrong Amide I
a1Oe C=O stretch unfused β-lactams &1760 1760-1730 astrong Amide I
a1Oe C=O stretch β-lactams fused with thiazolidine rings &1780 1780-1770 astrong Amide I; e.g. penicilin
a1Oe C=O out-of-plane bend CO–NHR &&600 ≈600 g Amide VI
aN2b N–H stretch R–NH2 &3500 3500-3300 cmedium two peaks, lower wave number on hydrogen bonding or in solid state
aN2b N–H stretch R2NH &3500 3500-3300 cmedium
aN2b N–H stretch R2NH (heterocyclic) &3490 ≈3490 astrong sometimes very weak in compounds with piperidine ring
aN2b N–H stretch C=NH &3400 3400-3300 cmedium
aN2b N–H stretch R–NH3+ &3150 3150-3000 cmedium
aN2b N–H stretch R2NH2+ &2800 2800-2600 cmedium
aN2b N–H stretch R3NH+ &2700 2700-2600 cmedium
aN2b N–H bend R–NH2 &1650 1650-1590 bmedium-strong
aN2b N–H bend R2NH &1650 1650-1510 eweak
aN2b N–H bend R–NH3+ &1620 1620-1500 cmedium
aN2b N–H bend R2NH2+ &1620 1620-1560 cmedium
aN2b N–H bend R3<NH+ &1400 ≈1400 cmedium
aN2b N–H out-of-plane bend CO–NHR &&720 ≈720 cmedium
aN2b N–H scissor CO–NH2 &1650 1650-1620 astrong Amide II; in solid state
aN2b N–H scissor CO–NH2 &1620 1620-1585 astrong Amide II; in dilute solution
aN2b N–H scissor CO–NHR (acyclic) &1570 1570-1510 astrong Amide II; in solid state
aN2b N–H scissor CO–NHR (acyclic) &1550 1550-1500 astrong Amide II; in dilute solution
aB1b B–C asymmetric stretch BC2 &1150 1150-1100 bmedium-strong
aB1b B–C symmetric stretch BC2 &&810 810-830 cmedium
aB1b B–C ? Ar–BH2 &1440 1440-1430 astrong
aB1b B–C ? Ar2BH &1280 1280-1250 astrong
aB2a B⋯H stretch boranes with bridge bonds &2220 2220-1540 fvariable a series of bands
aB2b B–H stretch &2640 2640-2350 bmedium-strong two bands for BH2, one band for BH
aB2b B–H in-plane bend &1180 1180-1100 astrong
aB2b B–H out-of-plane bend &&919 919-897 cmedium
aB2b B–H scissor BH2 &1205 1205-1140 bmedium-strong
aB2b B–H wag &&975 975-930 cmedium
aBBb B–B stretch &&790 790-630 cmedium
aBClb B–Cl asymmetric stretch BCl2 &&995 995-825 astrong
aBClb B–Cl symmetric stretch BCl2 &&565 565-405 cmedium
aBFb B–F stretch BF3 &1450 ≈1450 astrong
aBNb B–N stretch &1530 1530-1350 astrong
aBOb B–O stretch &1490 1490-1310 astrong
aNNe N=N stretch R–N=N–R (aza compounds) &1630 1630-1575 fvariable assignment difficult in aromatic compounds
aNNf N≡N asymmetric stretch R–N––N+≡N (azides) &2170 2170-2080 astrong sometimes as doublets
aNNf N≡N symmetric stretch R–N––N+≡N (azides) &1340 1340-1180 g not very useful
aNNf N≡N bend R–N––N+≡N (azides) &&650 ≈650 eweak
aNOc NO asymmetric stretch C–NO2 &1600 1600-1500 astrong
aNOc NO asymmetric stretch O–NO2 &1650 1650-1600 astrong
aNOc NO asymmetric stretch N–NO2 &1655 1655-1530 astrong
aNOc NO symmetric stretch C–NO2 &1370 1370-1300 astrong
aNOc NO symmetric stretch O–NO2 &1300 1300-1250 astrong
aNOc NO asymmetric stretch N–NO2 &1320 1320-1250 astrong
aNOd N→O stretch R3N→O (amine oxides) &1310 1310-1200 astrong
aNOd N→O stretch R–C≡N→O (nitrile oxides) &1380 1380-1240 astrong
aNOe N=O stretch R–O–N=O &1685 1685-1610 astrong doublet
aNOe N=O stretch R–N=O (monomer) &1650 1650-1495 astrong
aNOe N=O stretch R–N=O (dimer) &1430 1430-1000 fvariable multiple bands, different for cis and trans dimers
aNOe N=O stretch N–N=O &1530 1530-1430 astrong
aO2b O–H stretch free OH in primary alcohols &3635 3635 fvariable only in dilute solutions and gas phase
aO2b O–H stretch free OH in secondary alcohols &3623 3623 fvariable only in dilute solutions and gas phase
aO2b O–H stretch free OH in tertiary alcohols, phenols &3615 3615 fvariable only in dilute solutions and gas phase
aO2b O–H stretch OH π band complex &3600 3600-3500 g
aO2b O–H stretch alcohol dimer &3500 3500-3480 g
aO2b O–H stretch bonded OH in polymers &3500 3500-3300 g
aO2b O–H stretch COOH (dimer) &3560 3560-3500 cmedium
aO2b O–H stretch COOH (monomer) &2700 2700-2500 eweak
aO2b O–H bend alcohols &1420 1420-1390 eweak often indistinguishable
aO2b O–H out-of-plane bend COOH (dimer) &1420 1420-1390 fvariable
aODb O–D stretch OD in deuterated alcohols &2650 2650-2400 g
aSi1b Si–C stretch &&900 900-700 astrong
aSi2b Si–H stretch &2300 2300-2100 bmedium-strong
aSi2b Si–H bend &&950 950-890 cmedium
aSi2b Si–H scissor CH3SiH2X &&975 975-947 g
aSi2b Si–H wag CH3SiH2X &&952 952-880 g
aSi2b Si–H twist CH3SiH2X &&733 733-631 g
aSi2b Si–H rock CH3SiH2X &&510 510-480 g
aSiClb Si–Cl stretch &&625 625-415 astrong
aSiFb Si–F stretch &1000 1000-830 astrong
aSiNb Si–N stretch Si–N–Si &&935 ≈935 fvariable medium to strong
aSiOb Si–O asymmetric stretch Si–O–Si, cyclic trimers &1020 1020-1010 astrong
aSiOb Si–O asymmetric stretch Si–O–Si, cyclic tetramers &1090 1090-1080 astrong
aSiOb Si–O asymmetric stretch Si–O–Si, large rings &1080 1080-1050 astrong
aSiOb Si–O asymmetric stretch Si–O–Si, acyclic &1100 1100-1000 astrong
aSiOb Si–O symmetric stretch Si–O–Si &&600 600-520 eweak
azzz n/a mixed COOH (dimer) &1440 1440-1395 eweak first of two bands, second at 1320-1210; coupled C–O stretch and O–H in-plane bend
azzz n/a mixed COOH (dimer) &1320 1320-1210 astrong second of two bands, first at 1440-1395; coupled C–O stretch and O–H in-plane bend
azzz n/a mixed COOH (monomer) &1380 1380-1280 cmedium first of two bands, second at 1190-1075; coupled C–O stretch and O–H in-plane bend
azzz n/a mixed COOH (monomer) &1190 1190-1075 cmedium second of two bands, first at 1380-1280; coupled C–O stretch and O–H in-plane bend
azzz n/a mixed CO–NHR &1310 1310-1200 cmedium Amide III; coupled C–N stretch and N–H bend
azzz n/a bend CO–NHR &&620 ≈620 g Amide IV; O=C–N bend
azzz n/a ? CO–NH2 &1420 1420-1400 g unclear origin

References[edit]

  • Rao, Chintamani Nagesa Ramachandra (1963). Chemical Applications of Infrared Spectroscopy. New York and London: Academic Press.
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