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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2975 16 A1 2959  
2 A1 2960 30 A1 2930  
3 A1 1504 31 A1 1473  
4 A1 1474 13 A1 1461  
5 A1 1315 -27 A1 1342  
6 A1 961 -173 A1 1134  
7 A1 789 -229 A1 1018  
8 A1 727 -181 A1 908  
9 A2 3037 37 A2 3000  
10 A2 1210 -73 A2 1283  
11 A2 1065 -120 A2 1185  
12 A2 842 -144 A2 986  
13 B1 3055 48 B1 3007  
14 B1 3027 87 B1 2940  
15 B1 1167 -58 B1 1225  
16 B1 1049 -93 B1 1142  
17 B1 772 -64 B1 836  
18 B1 43 -46 B1 90  
19 B2 2959 -7 B2 2966  
20 B2 1483 -25 B2 1508  
21 B2 1260 -198 B2 1458  
22 B2 1251 -112 B2 1363  
23 B2 931 -297 B2 1228  
24 B2 861 -75 B2 936  
The calculated vibrational frequencies were scaled by 0.9631

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.