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

Compare vibrational frequencies in CCCBDB for C3H6O (Oxetane)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2957 -2 A1 2959  
2 A1 2935 5 A1 2930  
3 A1 1518 45 A1 1473  
4 A1 1483 22 A1 1461  
5 A1 1349 7 A1 1342  
6 A1 990 -144 A1 1134  
7 A1 878 -140 A1 1018  
8 A1 804 -104 A1 908  
9 A2 3002 2 A2 3000  
10 A2 1216 -67 A2 1283  
11 A2 1108 -77 A2 1185  
12 A2 833 -153 A2 986  
13 B1 3015 8 B1 3007  
14 B1 2988 48 B1 2940  
15 B1 1189 -36 B1 1225  
16 B1 1113 -29 B1 1142  
17 B1 760 -76 B1 836  
18 B1 120 30 B1 90  
19 B2 2941 -25 B2 2966  
20 B2 1497 -11 B2 1508  
21 B2 1298 -160 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 0.9004

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.