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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2966 7 A1 2959  
2 A1 2942 12 A1 2930  
3 A1 1507 34 A1 1473  
4 A1 1475 14 A1 1461  
5 A1 1339 -3 A1 1342  
6 A1 988 -146 A1 1134  
7 A1 850 -168 A1 1018  
8 A1 774 -134 A1 908  
9 A2 3003 3 A2 3000  
10 A2 1208 -75 A2 1283  
11 A2 1095 -90 A2 1185  
12 A2 829 -157 A2 986  
13 B1 3035 28 B1 3007  
14 B1 2997 57 B1 2940  
15 B1 1168 -57 B1 1225  
16 B1 1092 -50 B1 1142  
17 B1 758 -78 B1 836  
18 B1 94 4 B1 90  
19 B2 2936 -30 B2 2966  
20 B2 1482 -26 B2 1508  
21 B2 1288 -170 B2 1458  
22 B2 1252 -111 B2 1363  
23 B2 955 -273 B2 1228  
24 B2 905 -31 B2 936  
The calculated vibrational frequencies were scaled by 0.9745

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.