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

B3PW91/6-31G(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 3070 2951           
2 Ag 2934 2820   -129 Ag   2949 C-H was 2
3 Ag 1724 1657   -13 Ag   1670 C=O was 3
4 Ag 1508 1450   35 Ag   1415 C-O-H was 4
5 Ag 1414 1360   -15 Ag   1375 H-C-O was 5
6 Ag 1293 1243   29 Ag   1214 C-O was 6
7 Ag 695 668   -9 Ag   677 O-C=O was 7
8 Ag 219 211           
9 Ag 181 174   37 Ag   137 ipb O-H.O was 9
10 Au 1123 1079   29 Au   1050 opb C-H was 13
11 Au 1020 981   59 Au   922 opb O-H was 14
12 Au 193 185   17 Au   168 opb O-H.O was 15
13 Au 77 74   5 Au   69 twist was 16
14 Bg 1088 1046   -14 Bg   1060 opb C-H was 10
15 Bg 1015 976           
16 Bg 283 272   42 Bg   230 opb O-H.O was 12
17 Bu 3109 2989   -95 Bu   3084 O-H was 17
18 Bu 3039 2922   -17 Bu   2939 C-H was 18
19 Bu 1814 1744   -2 Bu   1746 C=O was 19
20 Bu 1470 1413   -41 Bu   1454 C-O-H was 20
21 Bu 1416 1362   -2 Bu   1364 H-C-O was 21
22 Bu 1293 1243   25 Bu   1218 C-O was 22
23 Bu 738 710   12 Bu   698 O-C=O was 23
24 Bu 307 295   27 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9614

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.