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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 35 A1 2959  
2 A1 2965 35 A1 2930  
3 A1 1491 18 A1 1473  
4 A1 1454 -7 A1 1461  
5 A1 1323 -19 A1 1342  
6 A1 985 -149 A1 1134  
7 A1 842 -176 A1 1018  
8 A1 768 -140 A1 908  
9 A2 3022 22 A2 3000  
10 A2 1197 -86 A2 1283  
11 A2 1081 -104 A2 1185  
12 A2 823 -163 A2 986  
13 B1 3063 56 B1 3007  
14 B1 3018 78 B1 2940  
15 B1 1150 -75 B1 1225  
16 B1 1078 -64 B1 1142  
17 B1 756 -80 B1 836  
18 B1 110 20 B1 90  
19 B2 2959 -7 B2 2966  
20 B2 1464 -44 B2 1508  
21 B2 1274 -184 B2 1458  
22 B2 1242 -121 B2 1363  
23 B2 955 -273 B2 1228  
24 B2 904 -32 B2 936  
The calculated vibrational frequencies were scaled by 0.9684

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.