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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

LSDA/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 3040 2983   24 A1   2959  
2 A1 2956 2901   -29 A1   2930  
3 A1 1514 1485   12 A1   1473  
4 A1 1450 1423   -38 A1   1461  
5 A1 1349 1324   -18 A1   1342  
6 A1 1082 1062   -72 A1   1134  
7 A1 954 936   -82 A1   1018  
8 A1 796 781   -127 A1   908  
9 A2 2987 2931   -69 A2   3000  
10 A2 1200 1178   -105 A2   1283  
11 A2 1141 1120   -65 A2   1185  
12 A2 820 805   -181 A2   986  
13 B1 3099 3041   34 B1   3007  
14 B1 2986 2931   -9 B1   2940  
15 B1 1155 1133   -92 B1   1225  
16 B1 1119 1098   -44 B1   1142  
17 B1 749 735   -101 B1   836  
18 B1 63i 62i   -152 B1   90  
19 B2 2943 2888   -78 B2   2966  
20 B2 1479 1451   -57 B2   1508  
21 B2 1273 1249   -209 B2   1458  
22 B2 1222 1199   -164 B2   1363  
23 B2 1091 1070   -158 B2   1228  
24 B2 964 946   10 B2   936  
The calculated vibrational frequencies were scaled by 0.9813

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.