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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3012 2 A1 3010  
2 A1 2993 -9 A1 3002  
3 A1 1801 58 A1 1743  
4 A1 1458 21 A1 1437  
5 A1 1411 1 A1 1410  
6 A1 1053 17 A1 1036  
7 A1 1032 30 A1 1002  
8 A1 732 9 A1 723  
9 A2 3060 9 A2 3051  
10 A2 1144 0 A2 1144  
11 A2 935 -2 A2 937  
12 A2 603 -13 A2 616  
13 B1 3071 -0 B1 3071  
14 B1 1076 4 B1 1072  
15 B1 896 7 B1 889  
16 B1 740 -8 B1 748  
17 B1 285 -75 B1 360  
18 B2 3087 1 B2 3086  
19 B2 2989 -10 B2 2999  
20 B2 1423 70 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1066 -59 B2 1125  
23 B2 888 96 B2 792  
24 B2 343 53 B2 290  
The calculated vibrational frequencies were scaled by 0.9258

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.