return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

BLYP/aug-cc-pVDZ

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 2996 2990           
2 Ag 2810 2805   -144 Ag   2949 C-H was 2
3 Ag 1600 1597   -73 Ag   1670 C=O was 3
4 Ag 1436 1434   19 Ag   1415 C-O-H was 4
5 Ag 1340 1337   -38 Ag   1375 H-C-O was 5
6 Ag 1195 1193   -21 Ag   1214 C-O was 6
7 Ag 655 653   -24 Ag   677 O-C=O was 7
8 Ag 211 211           
9 Ag 179 178   41 Ag   137 ipb O-H.O was 9
10 Au 1077 1075   25 Au   1050 opb C-H was 13
11 Au 968 966   44 Au   922 opb O-H was 14
12 Au 187 186   18 Au   168 opb O-H.O was 15
13 Au 77 77   8 Au   69 twist was 16
14 Bg 1036 1034   -26 Bg   1060 opb C-H was 10
15 Bg 969 967           
16 Bg 263 263   33 Bg   230 opb O-H.O was 12
17 Bu 3006 3000   -84 Bu   3084 O-H was 17
18 Bu 2926 2920   -19 Bu   2939 C-H was 18
19 Bu 1675 1672   -74 Bu   1746 C=O was 19
20 Bu 1412 1410   -44 Bu   1454 C-O-H was 20
21 Bu 1341 1338   -26 Bu   1364 H-C-O was 21
22 Bu 1200 1198   -20 Bu   1218 C-O was 22
23 Bu 694 693   -5 Bu   698 O-C=O was 23
24 Bu 286 285   17 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9981

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.