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

HF/6-311G*

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 3869 3499           
2 Ag 3300 2985   36 Ag   2949 C-H was 2
3 Ag 1935 1750   80 Ag   1670 C=O was 3
4 Ag 1569 1419   4 Ag   1415 C-O-H was 4
5 Ag 1523 1378   3 Ag   1375 H-C-O was 5
6 Ag 1350 1221   7 Ag   1214 C-O was 6
7 Ag 734 664   -13 Ag   677 O-C=O was 7
8 Ag 184 166           
9 Ag 165 149   12 Ag   137 ipb O-H.O was 9
10 Au 1208 1092   42 Au   1050 opb C-H was 13
11 Au 964 872   -50 Au   922 opb O-H was 14
12 Au 165 149   -20 Au   168 opb O-H.O was 15
13 Au 75 68   -1 Au   69 twist was 16
14 Bg 1205 1090   30 Bg   1060 opb C-H was 10
15 Bg 914 827           
16 Bg 241 218   -12 Bg   230 opb O-H.O was 12
17 Bu 3908 3534   450 Bu   3084 O-H was 17
18 Bu 3298 2982   44 Bu   2939 C-H was 18
19 Bu 1984 1794   48 Bu   1746 C=O was 19
20 Bu 1562 1412   -42 Bu   1454 C-O-H was 20
21 Bu 1501 1357   -7 Bu   1364 H-C-O was 21
22 Bu 1353 1224   6 Bu   1218 C-O was 22
23 Bu 744 673   -25 Bu   698 O-C=O was 23
24 Bu 224 203   -65 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9044

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.