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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/6-31+G**

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 3004 2989   30 A1   2959  
2 A1 2951 2935   5 A1   2930  
3 A1 1503 1495   22 A1   1473  
4 A1 1460 1452   -9 A1   1461  
5 A1 1328 1321   -21 A1   1342  
6 A1 995 989   -145 A1   1134  
7 A1 866 862   -156 A1   1018  
8 A1 778 774   -134 A1   908  
9 A2 2985 2969   -31 A2   3000  
10 A2 1198 1191   -92 A2   1283  
11 A2 1117 1111   -74 A2   1185  
12 A2 818 814   -172 A2   986  
13 B1 3056 3040   33 B1   3007  
14 B1 2982 2967   27 B1   2940  
15 B1 1156 1150   -75 B1   1225  
16 B1 1103 1097   -45 B1   1142  
17 B1 752 748   -88 B1   836  
18 B1 28 28   -62 B1   90  
19 B2 2942 2926   -40 B2   2966  
20 B2 1475 1468   -40 B2   1508  
21 B2 1269 1262   -196 B2   1458  
22 B2 1222 1216   -147 B2   1363  
23 B2 962 957   -271 B2   1228  
24 B2 907 902   -34 B2   936  
The calculated vibrational frequencies were scaled by 0.9947

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.