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Compare vibrational frequencies in CCCBDB for C2H4O4 (Formic acid dimer)

mPW1PW91/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3215 3043           
2 Ag 2816 2665   -284 Ag   2949 C-H was 2
3 Ag 1663 1574   -96 Ag   1670 C=O was 3
4 Ag 1489 1410   -5 Ag   1415 C-O-H was 4
5 Ag 1420 1344   -31 Ag   1375 H-C-O was 5
6 Ag 1263 1196   -18 Ag   1214 C-O was 6
7 Ag 675 638   -39 Ag   677 O-C=O was 7
8 Ag 241 228           
9 Ag 181 172   35 Ag   137 ipb O-H.O was 9
10 Au 1152 1090   40 Au   1050 opb C-H was 13
11 Au 1030 975   53 Au   922 opb O-H was 14
12 Au 198 187   19 Au   168 opb O-H.O was 15
13 Au 94 89   20 Au   69 twist was 16
14 Bg 1102 1043   -17 Bg   1060 opb C-H was 10
15 Bg 1034 979           
16 Bg 283 268   38 Bg   230 opb O-H.O was 12
17 Bu 3215 3043   -41 Bu   3084 O-H was 17
18 Bu 2976 2817   -121 Bu   2939 C-H was 18
19 Bu 1722 1630   -116 Bu   1746 C=O was 19
20 Bu 1469 1391   -63 Bu   1454 C-O-H was 20
21 Bu 1425 1349   -15 Bu   1364 H-C-O was 21
22 Bu 1256 1189   -29 Bu   1218 C-O was 22
23 Bu 711 673   -25 Bu   698 O-C=O was 23
24 Bu 323 306   38 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9466

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.