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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/aug-cc-pVTZ

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 3000 2990   31 A1   2959  
2 A1 2944 2934   4 A1   2930  
3 A1 1499 1494   21 A1   1473  
4 A1 1460 1455   -6 A1   1461  
5 A1 1322 1318   -24 A1   1342  
6 A1 992 988   -146 A1   1134  
7 A1 859 856   -162 A1   1018  
8 A1 777 775   -133 A1   908  
9 A2 2973 2963   -37 A2   3000  
10 A2 1202 1198   -85 A2   1283  
11 A2 1118 1115   -70 A2   1185  
12 A2 817 814   -172 A2   986  
13 B1 3046 3035   28 B1   3007  
14 B1 2970 2960   20 B1   2940  
15 B1 1160 1156   -69 B1   1225  
16 B1 1103 1099   -43 B1   1142  
17 B1 750 747   -89 B1   836  
18 B1 26 26   -64 B1   90  
19 B2 2936 2926   -40 B2   2966  
20 B2 1473 1468   -40 B2   1508  
21 B2 1268 1264   -194 B2   1458  
22 B2 1221 1217   -146 B2   1363  
23 B2 952 948   -280 B2   1228  
24 B2 902 899   -37 B2   936  
The calculated vibrational frequencies were scaled by 0.9966

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.