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

BLYP/STO-3G

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 3146 2911           
2 Ag 2166 2004   -945 Ag   2949 C-H was 2
3 Ag 1744 1614   -56 Ag   1670 C=O was 3
4 Ag 1390 1286   -129 Ag   1415 C-O-H was 4
5 Ag 1267 1172   -203 Ag   1375 H-C-O was 5
6 Ag 1120 1037   -177 Ag   1214 C-O was 6
7 Ag 667 618   -59 Ag   677 O-C=O was 7
8 Ag 507 469           
9 Ag 254 235   98 Ag   137 ipb O-H.O was 9
10 Au 1374 1271   221 Au   1050 opb C-H was 13
11 Au 889 823   -99 Au   922 opb O-H was 14
12 Au 240 222   53 Au   168 opb O-H.O was 15
13 Au 90 83   14 Au   69 twist was 16
14 Bg 1369 1267   207 Bg   1060 opb C-H was 10
15 Bg 917 848           
16 Bg 329 304   74 Bg   230 opb O-H.O was 12
17 Bu 3144 2909   -175 Bu   3084 O-H was 17
18 Bu 2738 2533   -405 Bu   2939 C-H was 18
19 Bu 1688 1562   -184 Bu   1746 C=O was 19
20 Bu 1681 1555   101 Bu   1454 C-O-H was 20
21 Bu 1386 1282   -82 Bu   1364 H-C-O was 21
22 Bu 1244 1151   -67 Bu   1218 C-O was 22
23 Bu 735 680   -18 Bu   698 O-C=O was 23
24 Bu 599 555   287 Bu   268 O-H.O was 24
The calculated vibrational frequencies were scaled by 0.9252

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.