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

HSEh1PBE/3-21G

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 3148 3032           
2 Ag 2115 2037   -912 Ag   2949 C-H was 2
3 Ag 1643 1583   -87 Ag   1670 C=O was 3
4 Ag 1477 1422   7 Ag   1415 C-O-H was 4
5 Ag 1370 1320   -55 Ag   1375 H-C-O was 5
6 Ag 1303 1255   41 Ag   1214 C-O was 6
7 Ag 698 672   -5 Ag   677 O-C=O was 7
8 Ag 312 301           
9 Ag 190 183   46 Ag   137 ipb O-H.O was 9
10 Au 1271 1225   175 Au   1050 opb C-H was 13
11 Au 1074 1034   112 Au   922 opb O-H was 14
12 Au 224 216   47 Au   168 opb O-H.O was 15
13 Au 99 96   26 Au   69 twist was 16
14 Bg 1220 1175   115 Bg   1060 opb C-H was 10
15 Bg 1088 1048           
16 Bg 320 308   78 Bg   230 opb O-H.O was 12
17 Bu 3145 3030   -54 Bu   3084 O-H was 17
18 Bu 2398 2310   -628 Bu   2939 C-H was 18
19 Bu 1722 1659   -87 Bu   1746 C=O was 19
20 Bu 1524 1468   14 Bu   1454 C-O-H was 20
21 Bu 1442 1389   25 Bu   1364 H-C-O was 21
22 Bu 1305 1257   39 Bu   1218 C-O was 22
23 Bu 756 729   31 Bu   698 O-C=O was 23
24 Bu 456 439   171 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9633

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.