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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3022 12 A1 3010  
2 A1 3009 7 A1 3002  
3 A1 1758 15 A1 1743  
4 A1 1432 -5 A1 1437  
5 A1 1382 -28 A1 1410  
6 A1 1011 -25 A1 1036  
7 A1 997 -5 A1 1002  
8 A1 701 -22 A1 723  
9 A2 3105 54 A2 3051  
10 A2 1117 -27 A2 1144  
11 A2 906 -31 A2 937  
12 A2 581 -35 A2 616  
13 B1 3116 45 B1 3071  
14 B1 1050 -22 B1 1072  
15 B1 787 -102 B1 889  
16 B1 719 -29 B1 748  
17 B1 270 -90 B1 360  
18 B2 3111 25 B2 3086  
19 B2 3007 8 B2 2999  
20 B2 1392 39 B2 1353  
21 B2 1076 -98 B2 1174  
22 B2 1008 -117 B2 1125  
23 B2 863 71 B2 792  
24 B2 311 21 B2 290  
The calculated vibrational frequencies were scaled by 0.9494

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.