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

HF/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 3809 3438           
2 Ag 3294 2973   24 Ag   2949 C-H was 2
3 Ag 1944 1755   85 Ag   1670 C=O was 3
4 Ag 1566 1413   -2 Ag   1415 C-O-H was 4
5 Ag 1535 1386   11 Ag   1375 H-C-O was 5
6 Ag 1362 1229   15 Ag   1214 C-O was 6
7 Ag 735 663   -14 Ag   677 O-C=O was 7
8 Ag 184 166           
9 Ag 164 148   11 Ag   137 ipb O-H.O was 9
10 Au 1213 1095   45 Au   1050 opb C-H was 13
11 Au 970 876   -46 Au   922 opb O-H was 14
12 Au 168 151   -17 Au   168 opb O-H.O was 15
13 Au 73 66   -3 Au   69 twist was 16
14 Bg 1209 1091   31 Bg   1060 opb C-H was 10
15 Bg 919 830           
16 Bg 247 223   -7 Bg   230 opb O-H.O was 12
17 Bu 3860 3484   400 Bu   3084 O-H was 17
18 Bu 3291 2971   32 Bu   2939 C-H was 18
19 Bu 1997 1802   56 Bu   1746 C=O was 19
20 Bu 1559 1407   -47 Bu   1454 C-O-H was 20
21 Bu 1507 1361   -3 Bu   1364 H-C-O was 21
22 Bu 1362 1230   12 Bu   1218 C-O was 22
23 Bu 750 677   -21 Bu   698 O-C=O was 23
24 Bu 230 207   -61 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9026

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.