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

PBEPBE/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 2982 2951           
2 Ag 2606 2579   -370 Ag   2949 C-H was 2
3 Ag 1629 1612   -58 Ag   1670 C=O was 3
4 Ag 1475 1460   45 Ag   1415 C-O-H was 4
5 Ag 1362 1348   -27 Ag   1375 H-C-O was 5
6 Ag 1254 1241   27 Ag   1214 C-O was 6
7 Ag 673 666   -11 Ag   677 O-C=O was 7
8 Ag 228 225           
9 Ag 183 181   44 Ag   137 ipb O-H.O was 9
10 Au 1109 1097   47 Au   1050 opb C-H was 13
11 Au 986 976   54 Au   922 opb O-H was 14
12 Au 193 191   23 Au   168 opb O-H.O was 15
13 Au 78 77   8 Au   69 twist was 16
14 Bg 1060 1049   -11 Bg   1060 opb C-H was 10
15 Bg 1002 991           
16 Bg 285 282   52 Bg   230 opb O-H.O was 12
17 Bu 2986 2955   -129 Bu   3084 O-H was 17
18 Bu 2787 2758   -180 Bu   2939 C-H was 18
19 Bu 1739 1721   -25 Bu   1746 C=O was 19
20 Bu 1445 1430   -24 Bu   1454 C-O-H was 20
21 Bu 1368 1354   -10 Bu   1364 H-C-O was 21
22 Bu 1256 1243   25 Bu   1218 C-O was 22
23 Bu 725 718   20 Bu   698 O-C=O was 23
24 Bu 329 326   58 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9897

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.