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

MP2/6-31+G**

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 3300 3104           
2 Ag 3204 3014   65 Ag   2949 C-H was 2
3 Ag 1728 1625   -45 Ag   1670 C=O was 3
4 Ag 1469 1382   -33 Ag   1415 C-O-H was 4
5 Ag 1418 1333   -42 Ag   1375 H-C-O was 5
6 Ag 1252 1177   -37 Ag   1214 C-O was 6
7 Ag 672 632   -45 Ag   677 O-C=O was 7
8 Ag 191 179           
9 Ag 159 149   12 Ag   137 ipb O-H.O was 9
10 Au 1111 1045   -5 Au   1050 opb C-H was 13
11 Au 972 914   -8 Au   922 opb O-H was 14
12 Au 171 161   -8 Au   168 opb O-H.O was 15
13 Au 67 63   -6 Au   69 twist was 16
14 Bg 1085 1021   -39 Bg   1060 opb C-H was 10
15 Bg 949 892           
16 Bg 246 231   1 Bg   230 opb O-H.O was 12
17 Bu 3387 3185   101 Bu   3084 O-H was 17
18 Bu 3201 3011   72 Bu   2939 C-H was 18
19 Bu 1783 1677   -69 Bu   1746 C=O was 19
20 Bu 1458 1371   -83 Bu   1454 C-O-H was 20
21 Bu 1402 1319   -45 Bu   1364 H-C-O was 21
22 Bu 1256 1182   -36 Bu   1218 C-O was 22
23 Bu 695 653   -45 Bu   698 O-C=O was 23
24 Bu 245 230   -38 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9406

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.