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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

CCD/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 3124 2957   -2 A1   2959  
2 A1 3080 2916   -14 A1   2930  
3 A1 1604 1518   45 A1   1473  
4 A1 1548 1465   4 A1   1461  
5 A1 1421 1345   3 A1   1342  
6 A1 1086 1028   -106 A1   1134  
7 A1 971 919   -99 A1   1018  
8 A1 831 786   -122 A1   908  
9 A2 3123 2956   -44 A2   3000  
10 A2 1264 1197   -86 A2   1283  
11 A2 1189 1126   -59 A2   1185  
12 A2 865 819   -167 A2   986  
13 B1 3181 3011   4 B1   3007  
14 B1 3122 2955   15 B1   2940  
15 B1 1230 1164   -61 B1   1225  
16 B1 1178 1115   -27 B1   1142  
17 B1 791 748   -88 B1   836  
18 B1 44i 41i   -131 B1   90  
19 B2 3072 2908   -58 B2   2966  
20 B2 1575 1491   -17 B2   1508  
21 B2 1345 1273   -185 B2   1458  
22 B2 1302 1232   -131 B2   1363  
23 B2 1094 1035   -193 B2   1228  
24 B2 982 929   -7 B2   936  
The calculated vibrational frequencies were scaled by 0.9465

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.