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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3PW91/3-21G

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 A1 3116 2995   36 A1   2959  
2 A1 3077 2958   28 A1   2930  
3 A1 1591 1529   56 A1   1473  
4 A1 1525 1466   5 A1   1461  
5 A1 1365 1312   -30 A1   1342  
6 A1 1016 977   -157 A1   1134  
7 A1 875 841   -177 A1   1018  
8 A1 804 773   -135 A1   908  
9 A2 3123 3002   2 A2   3000  
10 A2 1272 1222   -61 A2   1283  
11 A2 1135 1091   -94 A2   1185  
12 A2 877 843   -143 A2   986  
13 B1 3179 3055   48 B1   3007  
14 B1 3122 3001   61 B1   2940  
15 B1 1210 1163   -62 B1   1225  
16 B1 1096 1053   -89 B1   1142  
17 B1 767 737   -99 B1   836  
18 B1 93 90   0 B1   90  
19 B2 3067 2948   -18 B2   2966  
20 B2 1560 1499   -9 B2   1508  
21 B2 1307 1257   -201 B2   1458  
22 B2 1280 1230   -133 B2   1363  
23 B2 990 952   -276 B2   1228  
24 B2 930 894   -42 B2   936  
The calculated vibrational frequencies were scaled by 0.9612

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.