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Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/CEP-31G

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 A1 3273 2950   16 A1   2934  
2 A1 3252 2931   39 A1   2892  
3 A1 1940 1749   -65 A1   1814  
4 A1 1641 1479   9 A1   1470  
5 A1 1597 1439   38 A1   1401  
6 A1 1404 1266   -25 A1   1291  
7 A1 1036 934   -83 A1   1017  
8 A1 929 837   -11 A1   848  
9 A1 733 660   -7 A1   667  
10 A2 3321 2993   14 A2   2979  
11 A2 1335 1203   7 A2   1196  
12 A2 1060 956   -207 A2   1163  
13 A2 752 678   -231 A2   909  
14 B1 3341 3011   6 B1   3005 B1 and B2 switched
15 B1 3306 2980   1 B1   2979  
16 B1 1333 1202   -7 B1   1209  
17 B1 1200 1082   9 B1   1073  
18 B1 807 727   -7 B1   734  
19 B1 447 403   8 B1   395  
20 B1 48 43   -20 B1   63  
21 B2 3251 2931   -3 B2   2934 B1 and B2 switched
22 B2 1589 1432   31 B2   1401  
23 B2 1431 1290   -40 B2   1330  
24 B2 1356 1222   -21 B2   1243  
25 B2 1238 1116   -9 B2   1125  
26 B2 1011 911   -46 B2   957  
27 B2 487 439   -18 B2   457  
The calculated vibrational frequencies were scaled by 0.9014

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.