Experiment |
Simulation |
Functional Group |
|
3345-3350 |
3600-3700 |
Secondary oxidation products such as
hydroperoxides and alcohols |
Stretching vibration of O‒H
bonds |
3000-3010 |
3000-3006 |
Cis-double bonds |
Symmetric stretching
vibration of the C‒H bonds in the cis-double bonds |
2920-2925 |
2910-2970 |
Aliphatic
CH3 group |
Symmetric stretching vibration of the C‒H
bonds in the aliphatic CH3 group |
2850-2855 |
2850-2890 |
Aliphatic CH2 group |
Asymmetric
stretching vibration of the C‒H bonds in the aliphatic
CH2 group |
1720-1744 |
1730-1750 |
Carbonyl compounds such as esters, aldehydes,
and others |
Stretching vibration of C=O bonds |
1650-1660 |
1660-1670 |
Cis-olefins |
C=C Stretching vibration of
cis-olefins bonds |
1460-1470 |
1450-1470 |
Aliphatic CH2 and
CH3 groups |
C‒H bending vibration of aliphatic
CH2 and CH3 groups |
1415-1420 |
1410-1430 |
Cis-disubstituted olefins |
Rocking
vibration of Cis-disubstituted olefins |
1375-1780 |
1360-1780 |
Aliphatic CH2 group |
C‒H
bending vibration of aliphatic CH2 groups |
1100-1120 |
1160-11700 |
C‒O in ester groups |
C‒O stretching vibration
in ester groups |
870-890 |
840-880 |
Trans group of
disubstituted olefins |
Bending vibration of trans group of
disubstituted olefins |
720-725 |
720-735 |
Aliphatic CH2
|
Rocking vibration of
overlapping CH2 and out-of-plane bending of
cis-disubstituted olefins |