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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3010 A1 3010  
2   -3002 A1 3002  
3   -1743 A1 1743  
4   -1437 A1 1437  
5   -1410 A1 1410  
6   -1036 A1 1036  
7   -1002 A1 1002  
8   -723 A1 723  
9   -3051 A2 3051  
10   -1144 A2 1144  
11   -937 A2 937  
12   -616 A2 616  
13   -3071 B1 3071  
14   -1072 B1 1072  
15   -889 B1 889  
16   -748 B1 748  
17   -360 B1 360  
18   -3086 B2 3086  
19   -2999 B2 2999  
20   -1353 B2 1353  
21   -1174 B2 1174  
22   -1125 B2 1125  
23   -792 B2 792  
24   -290 B2 290  
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.