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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/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 3108 2999   40 A1   2959  
2 A1 3072 2964   34 A1   2930  
3 A1 1597 1541   68 A1   1473  
4 A1 1535 1482   21 A1   1461  
5 A1 1366 1318   -24 A1   1342  
6 A1 1002 967   -167 A1   1134  
7 A1 859 829   -189 A1   1018  
8 A1 805 777   -131 A1   908  
9 A2 3113 3004   4 A2   3000  
10 A2 1273 1228   -55 A2   1283  
11 A2 1131 1091   -94 A2   1185  
12 A2 878 848   -138 A2   986  
13 B1 3166 3054   47 B1   3007  
14 B1 3112 3003   63 B1   2940  
15 B1 1213 1170   -55 B1   1225  
16 B1 1095 1056   -86 B1   1142  
17 B1 768 741   -95 B1   836  
18 B1 103 99   9 B1   90  
19 B2 3061 2954   -12 B2   2966  
20 B2 1567 1512   4 B2   1508  
21 B2 1309 1264   -194 B2   1458  
22 B2 1280 1235   -128 B2   1363  
23 B2 971 937   -291 B2   1228  
24 B2 915 883   -53 B2   936  
The calculated vibrational frequencies were scaled by 0.9649

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.