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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

PBEPBE/6-31G

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 3037 2995   36 A1   2959  
2 A1 2999 2958   28 A1   2930  
3 A1 1531 1510   37 A1   1473  
4 A1 1488 1468   7 A1   1461  
5 A1 1329 1311   -31 A1   1342  
6 A1 1008 994   -140 A1   1134  
7 A1 843 831   -187 A1   1018  
8 A1 766 756   -152 A1   908  
9 A2 3046 3004   4 A2   3000  
10 A2 1224 1207   -76 A2   1283  
11 A2 1098 1083   -102 A2   1185  
12 A2 849 838   -148 A2   986  
13 B1 3099 3056   49 B1   3007  
14 B1 3045 3003   63 B1   2940  
15 B1 1177 1161   -64 B1   1225  
16 B1 1076 1061   -81 B1   1142  
17 B1 768 757   -79 B1   836  
18 B1 54 53   -36 B1   90  
19 B2 2989 2948   -18 B2   2966  
20 B2 1505 1485   -23 B2   1508  
21 B2 1275 1257   -201 B2   1458  
22 B2 1253 1236   -127 B2   1363  
23 B2 970 957   -271 B2   1228  
24 B2 900 888   -48 B2   936  
The calculated vibrational frequencies were scaled by 0.9862

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.