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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

BLYP/6-31G(2df,p)

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 2987   28 A1   2959  
2 A1 2931 2915   -15 A1   2930  
3 A1 1503 1494   21 A1   1473  
4 A1 1453 1445   -16 A1   1461  
5 A1 1338 1330   -12 A1   1342  
6 A1 1006 1000   -134 A1   1134  
7 A1 878 873   -145 A1   1018  
8 A1 789 785   -123 A1   908  
9 A2 2958 2942   -58 A2   3000  
10 A2 1199 1193   -90 A2   1283  
11 A2 1125 1119   -66 A2   1185  
12 A2 814 809   -177 A2   986  
13 B1 3055 3038   31 B1   3007  
14 B1 2957 2941   1 B1   2940  
15 B1 1155 1149   -76 B1   1225  
16 B1 1106 1099   -43 B1   1142  
17 B1 743 739   -97 B1   836  
18 B1 64 64   -26 B1   90  
19 B2 2920 2904   -62 B2   2966  
20 B2 1473 1465   -43 B2   1508  
21 B2 1270 1263   -195 B2   1458  
22 B2 1220 1213   -150 B2   1363  
23 B2 977 971   -257 B2   1228  
24 B2 910 905   -31 B2   936  
The calculated vibrational frequencies were scaled by 0.9945

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.