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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 3029 19 A1 3010  
2 A1 3026 24 A1 3002  
3 A1 1735 -8 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1418 8 A1 1410  
6 A1 1059 23 A1 1036  
7 A1 979 -23 A1 1002  
8 A1 670 -53 A1 723  
9 A2 3124 73 A2 3051  
10 A2 1134 -10 A2 1144  
11 A2 945 8 A2 937  
12 A2 611 -5 A2 616  
13 B1 3138 67 B1 3071  
14 B1 1080 8 B1 1072  
15 B1 798 -91 B1 889  
16 B1 749 1 B1 748  
17 B1 260 -100 B1 360  
18 B2 3125 39 B2 3086  
19 B2 3021 22 B2 2999  
20 B2 1431 78 B2 1353  
21 B2 1093 -81 B2 1174  
22 B2 1076 -49 B2 1125  
23 B2 856 64 B2 792  
24 B2 326 36 B2 290  
The calculated vibrational frequencies were scaled by 0.9663

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.