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

B3LYP/6-31G(2df,p)

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 3062 2955           
2 Ag 3016 2910   -39 Ag   2949 C-H was 2
3 Ag 1719 1659   -11 Ag   1670 C=O was 3
4 Ag 1497 1444   29 Ag   1415 C-O-H was 4
5 Ag 1415 1365   -10 Ag   1375 H-C-O was 5
6 Ag 1274 1229   15 Ag   1214 C-O was 6
7 Ag 690 666   -11 Ag   677 O-C=O was 7
8 Ag 214 206           
9 Ag 180 174   37 Ag   137 ipb O-H.O was 9
10 Au 1109 1071   21 Au   1050 opb C-H was 13
11 Au 996 961   39 Au   922 opb O-H was 14
12 Au 187 180   12 Au   168 opb O-H.O was 15
13 Au 78 75   6 Au   69 twist was 16
14 Bg 1083 1045   -15 Bg   1060 opb C-H was 10
15 Bg 983 949           
16 Bg 277 267   37 Bg   230 opb O-H.O was 12
17 Bu 3157 3046   -38 Bu   3084 O-H was 17
18 Bu 3048 2941   3 Bu   2939 C-H was 18
19 Bu 1799 1736   -10 Bu   1746 C=O was 19
20 Bu 1464 1413   -41 Bu   1454 C-O-H was 20
21 Bu 1415 1365   1 Bu   1364 H-C-O was 21
22 Bu 1276 1231   13 Bu   1218 C-O was 22
23 Bu 730 704   6 Bu   698 O-C=O was 23
24 Bu 292 282   14 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.965

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.