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

B1B95/cc-pVTZ

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 3125 2991           
2 Ag 3086 2954   5 Ag   2949 C-H was 2
3 Ag 1745 1670   0 Ag   1670 C=O was 3
4 Ag 1479 1416   1 Ag   1415 C-O-H was 4
5 Ag 1413 1353   -22 Ag   1375 H-C-O was 5
6 Ag 1282 1227   13 Ag   1214 C-O was 6
7 Ag 693 663   -14 Ag   677 O-C=O was 7
8 Ag 206 198           
9 Ag 169 162   25 Ag   137 ipb O-H.O was 9
10 Au 1106 1058   8 Au   1050 opb C-H was 13
11 Au 1003 960   38 Au   922 opb O-H was 14
12 Au 185 177   8 Au   168 opb O-H.O was 15
13 Au 73 70   0 Au   69 twist was 16
14 Bg 1087 1041   -19 Bg   1060 opb C-H was 10
15 Bg 978 936           
16 Bg 267 256   26 Bg   230 opb O-H.O was 12
17 Bu 3240 3101   17 Bu   3084 O-H was 17
18 Bu 3080 2948   10 Bu   2939 C-H was 18
19 Bu 1822 1744   -2 Bu   1746 C=O was 19
20 Bu 1451 1389   -65 Bu   1454 C-O-H was 20
21 Bu 1413 1353   -11 Bu   1364 H-C-O was 21
22 Bu 1283 1228   10 Bu   1218 C-O was 22
23 Bu 728 696   -2 Bu   698 O-C=O was 23
24 Bu 280 268   -0 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9571

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.