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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3009 -1 A1 3010  
2 A1 2994 -8 A1 3002  
3 A1 1790 47 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1408 -2 A1 1410  
6 A1 1047 11 A1 1036  
7 A1 1028 26 A1 1002  
8 A1 728 5 A1 723  
9 A2 3062 11 A2 3051  
10 A2 1141 -3 A2 1144  
11 A2 930 -7 A2 937  
12 A2 601 -15 A2 616  
13 B1 3073 2 B1 3071  
14 B1 1072 -0 B1 1072  
15 B1 866 -23 B1 889  
16 B1 743 -5 B1 748  
17 B1 271 -89 B1 360  
18 B2 3087 1 B2 3086  
19 B2 2991 -8 B2 2999  
20 B2 1423 70 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1057 -68 B2 1125  
23 B2 887 95 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9465

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.