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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 20 A1 3010  
2 A1 3015 13 A1 3002  
3 A1 1748 5 A1 1743  
4 A1 1440 3 A1 1437  
5 A1 1397 -13 A1 1410  
6 A1 1020 -16 A1 1036  
7 A1 1015 13 A1 1002  
8 A1 713 -10 A1 723  
9 A2 3097 46 A2 3051  
10 A2 1122 -22 A2 1144  
11 A2 922 -15 A2 937  
12 A2 593 -23 A2 616  
13 B1 3108 37 B1 3071  
14 B1 1055 -17 B1 1072  
15 B1 834 -55 B1 889  
16 B1 728 -20 B1 748  
17 B1 240 -120 B1 360  
18 B2 3124 38 B2 3086  
19 B2 3012 13 B2 2999  
20 B2 1408 55 B2 1353  
21 B2 1100 -74 B2 1174  
22 B2 1038 -87 B2 1125  
23 B2 878 86 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.9406

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.