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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2956 -3 A1 2959  
2 A1 2934 4 A1 2930  
3 A1 1518 45 A1 1473  
4 A1 1482 21 A1 1461  
5 A1 1348 6 A1 1342  
6 A1 989 -145 A1 1134  
7 A1 878 -140 A1 1018  
8 A1 804 -104 A1 908  
9 A2 3001 1 A2 3000  
10 A2 1215 -68 A2 1283  
11 A2 1107 -78 A2 1185  
12 A2 832 -154 A2 986  
13 B1 3015 8 B1 3007  
14 B1 2987 47 B1 2940  
15 B1 1188 -37 B1 1225  
16 B1 1113 -29 B1 1142  
17 B1 760 -76 B1 836  
18 B1 120 31 B1 90  
19 B2 2940 -26 B2 2966  
20 B2 1497 -11 B2 1508  
21 B2 1297 -161 B2 1458  
22 B2 1273 -90 B2 1363  
23 B2 983 -245 B2 1228  
24 B2 910 -26 B2 936  
The calculated vibrational frequencies were scaled by 0.8999

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.