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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B1B95/3-21G

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 3138 3002   43 A1   2959  
2 A1 3102 2968   38 A1   2930  
3 A1 1597 1527   54 A1   1473  
4 A1 1529 1463   2 A1   1461  
5 A1 1373 1314   -28 A1   1342  
6 A1 1026 982   -152 A1   1134  
7 A1 887 849   -169 A1   1018  
8 A1 804 769   -139 A1   908  
9 A2 3149 3013   13 A2   3000  
10 A2 1275 1220   -63 A2   1283  
11 A2 1140 1091   -94 A2   1185  
12 A2 877 839   -147 A2   986  
13 B1 3202 3063   56 B1   3007  
14 B1 3149 3012   72 B1   2940  
15 B1 1214 1162   -63 B1   1225  
16 B1 1102 1054   -88 B1   1142  
17 B1 765 732   -104 B1   836  
18 B1 75 72   -18 B1   90  
19 B2 3092 2958   -8 B2   2966  
20 B2 1566 1498   -10 B2   1508  
21 B2 1314 1258   -200 B2   1458  
22 B2 1286 1230   -133 B2   1363  
23 B2 1007 963   -265 B2   1228  
24 B2 940 900   -36 B2   936  
The calculated vibrational frequencies were scaled by 0.9567

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.