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

Compare vibrational frequencies in CCCBDB for C4H6 (Bicyclo[1.1.0]butane)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3131 A1 3131  
2   -3044 A1 3044  
3   -2935 A1 2935  
4   -1501 A1 1501  
5   -1266 A1 1266  
6   -1081 A1 1081  
7   -839 A1 839  
8   -657 A1 657  
9   -423 A1 423  
10   -1172 A2 1172  
11   -1063 A2 1063  
12   -909 A2 909  
13   -838 A2 838  
14   -3120 B1 3120  
15   -1110 B1 1110  
16   -1092 B1 1092  
17   -980 B1 980  
18   -737 B1 737  
19   -3044 B2 3044  
20   -2969 B2 2969  
21   -1485 B2 1485  
22   -1261 B2 1261  
23   -1081 B2 1081  
24   -935 B2 935  
The calculated vibrational frequencies were scaled by 0.936

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.