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

mPW1PW91/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 3114 2984           
2 Ag 2988 2863   -86 Ag   2949 C-H was 2
3 Ag 1713 1642   -28 Ag   1670 C=O was 3
4 Ag 1501 1438   23 Ag   1415 C-O-H was 4
5 Ag 1400 1341   -34 Ag   1375 H-C-O was 5
6 Ag 1288 1234   20 Ag   1214 C-O was 6
7 Ag 691 662   -15 Ag   677 O-C=O was 7
8 Ag 221 212           
9 Ag 181 173   36 Ag   137 ipb O-H.O was 9
10 Au 1126 1079   29 Au   1050 opb C-H was 13
11 Au 1027 984   62 Au   922 opb O-H was 14
12 Au 192 184   16 Au   168 opb O-H.O was 15
13 Au 77 74   5 Au   69 twist was 16
14 Bg 1093 1047   -13 Bg   1060 opb C-H was 10
15 Bg 1016 974           
16 Bg 272 260   30 Bg   230 opb O-H.O was 12
17 Bu 3144 3013   -71 Bu   3084 O-H was 17
18 Bu 3086 2957   18 Bu   2939 C-H was 18
19 Bu 1798 1723   -23 Bu   1746 C=O was 19
20 Bu 1467 1405   -49 Bu   1454 C-O-H was 20
21 Bu 1401 1343   -21 Bu   1364 H-C-O was 21
22 Bu 1290 1236   18 Bu   1218 C-O was 22
23 Bu 732 701   3 Bu   698 O-C=O was 23
24 Bu 301 289   21 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9583

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.