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

B1B95/6-31+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 3195 3057           
2 Ag 3131 2995   46 Ag   2949 C-H was 2
3 Ag 1758 1681   11 Ag   1670 C=O was 3
4 Ag 1462 1399   -16 Ag   1415 C-O-H was 4
5 Ag 1412 1351   -24 Ag   1375 H-C-O was 5
6 Ag 1285 1229   15 Ag   1214 C-O was 6
7 Ag 684 655   -22 Ag   677 O-C=O was 7
8 Ag 193 185           
9 Ag 161 154   17 Ag   137 ipb O-H.O was 9
10 Au 1102 1054   4 Au   1050 opb C-H was 13
11 Au 997 954   32 Au   922 opb O-H was 14
12 Au 180 172   3 Au   168 opb O-H.O was 15
13 Au 74 71   2 Au   69 twist was 16
14 Bg 1082 1035   -25 Bg   1060 opb C-H was 10
15 Bg 971 929           
16 Bg 256 245   15 Bg   230 opb O-H.O was 12
17 Bu 3297 3153   69 Bu   3084 O-H was 17
18 Bu 3126 2990   52 Bu   2939 C-H was 18
19 Bu 1828 1749   3 Bu   1746 C=O was 19
20 Bu 1442 1379   -75 Bu   1454 C-O-H was 20
21 Bu 1409 1348   -16 Bu   1364 H-C-O was 21
22 Bu 1284 1228   10 Bu   1218 C-O was 22
23 Bu 715 684   -14 Bu   698 O-C=O was 23
24 Bu 259 248   -20 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9566

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.