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Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/cc-pVDZ

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 3073 2981   22 A1   2959  
2 A1 3011 2920   -10 A1   2930  
3 A1 1520 1475   2 A1   1473  
4 A1 1463 1419   -42 A1   1461  
5 A1 1369 1328   -14 A1   1342  
6 A1 1052 1020   -114 A1   1134  
7 A1 930 902   -116 A1   1018  
8 A1 821 796   -112 A1   908  
9 A2 3045 2953   -47 A2   3000  
10 A2 1221 1185   -98 A2   1283  
11 A2 1150 1116   -69 A2   1185  
12 A2 834 809   -177 A2   986  
13 B1 3129 3035   28 B1   3007  
14 B1 3044 2952   12 B1   2940  
15 B1 1181 1146   -79 B1   1225  
16 B1 1134 1100   -42 B1   1142  
17 B1 760 737   -99 B1   836  
18 B1 66 64   -26 B1   90  
19 B2 2999 2909   -57 B2   2966  
20 B2 1489 1444   -64 B2   1508  
21 B2 1296 1257   -201 B2   1458  
22 B2 1255 1217   -146 B2   1363  
23 B2 1043 1011   -217 B2   1228  
24 B2 948 919   -17 B2   936  
The calculated vibrational frequencies were scaled by 0.97

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.