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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3016 6 A1 3010  
2 A1 3003 1 A1 3002  
3 A1 1767 24 A1 1743  
4 A1 1453 16 A1 1437  
5 A1 1409 -1 A1 1410  
6 A1 1038 2 A1 1036  
7 A1 1021 19 A1 1002  
8 A1 728 5 A1 723  
9 A2 3079 28 A2 3051  
10 A2 1138 -6 A2 1144  
11 A2 935 -2 A2 937  
12 A2 600 -16 A2 616  
13 B1 3089 18 B1 3071  
14 B1 1069 -3 B1 1072  
15 B1 859 -30 B1 889  
16 B1 740 -8 B1 748  
17 B1 267 -93 B1 360  
18 B2 3105 19 B2 3086  
19 B2 3001 2 B2 2999  
20 B2 1422 69 B2 1353  
21 B2 1112 -62 B2 1174  
22 B2 1045 -80 B2 1125  
23 B2 887 95 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9422

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.