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)

HF/CEP-121G*

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 3826 3457           
2 Ag 3312 2992   43 Ag   2949 C-H was 2
3 Ag 1901 1718   48 Ag   1670 C=O was 3
4 Ag 1553 1403   -12 Ag   1415 C-O-H was 4
5 Ag 1506 1361   -14 Ag   1375 H-C-O was 5
6 Ag 1330 1201   -13 Ag   1214 C-O was 6
7 Ag 719 649   -28 Ag   677 O-C=O was 7
8 Ag 176 159           
9 Ag 162 146   9 Ag   137 ipb O-H.O was 9
10 Au 1199 1083   33 Au   1050 opb C-H was 13
11 Au 947 855   -67 Au   922 opb O-H was 14
12 Au 162 146   -22 Au   168 opb O-H.O was 15
13 Au 76 69   -0 Au   69 twist was 16
14 Bg 1196 1081   21 Bg   1060 opb C-H was 10
15 Bg 901 814           
16 Bg 235 212   -18 Bg   230 opb O-H.O was 12
17 Bu 3864 3491   407 Bu   3084 O-H was 17
18 Bu 3310 2990   51 Bu   2939 C-H was 18
19 Bu 1951 1762   16 Bu   1746 C=O was 19
20 Bu 1547 1397   -57 Bu   1454 C-O-H was 20
21 Bu 1482 1339   -25 Bu   1364 H-C-O was 21
22 Bu 1333 1205   -13 Bu   1218 C-O was 22
23 Bu 729 659   -39 Bu   698 O-C=O was 23
24 Bu 212 191   -77 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9034

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.