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

PBEPBE/3-21G

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 3036 3009           
2 Ag 1755 1739   -1210 Ag   2949 C-H was 2
3 Ag 1590 1575   -95 Ag   1670 C=O was 3
4 Ag 1398 1385   -30 Ag   1415 C-O-H was 4
5 Ag 1275 1263   -112 Ag   1375 H-C-O was 5
6 Ag 866 858   -356 Ag   1214 C-O was 6
7 Ag 662 656   -21 Ag   677 O-C=O was 7
8 Ag 344 341           
9 Ag 148 147   10 Ag   137 ipb O-H.O was 9
10 Au 1279 1267   217 Au   1050 opb C-H was 13
11 Au 1013 1004   82 Au   922 opb O-H was 14
12 Au 224 222   54 Au   168 opb O-H.O was 15
13 Au 96 95   26 Au   69 twist was 16
14 Bg 1235 1223   163 Bg   1060 opb C-H was 10
15 Bg 1029 1019           
16 Bg 319 316   86 Bg   230 opb O-H.O was 12
17 Bu 3033 3005   -79 Bu   3084 O-H was 17
18 Bu 1955 1937   -1002 Bu   2939 C-H was 18
19 Bu 1622 1608   -138 Bu   1746 C=O was 19
20 Bu 1494 1481   27 Bu   1454 C-O-H was 20
21 Bu 1391 1378   14 Bu   1364 H-C-O was 21
22 Bu 1266 1255   37 Bu   1218 C-O was 22
23 Bu 742 735   37 Bu   698 O-C=O was 23
24 Bu 509 504   236 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9909

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.