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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3008 -2 A1 3010  
2 A1 2990 -12 A1 3002  
3 A1 1802 59 A1 1743  
4 A1 1456 19 A1 1437  
5 A1 1409 -1 A1 1410  
6 A1 1053 17 A1 1036  
7 A1 1031 29 A1 1002  
8 A1 733 10 A1 723  
9 A2 3057 6 A2 3051  
10 A2 1143 -1 A2 1144  
11 A2 934 -3 A2 937  
12 A2 602 -14 A2 616  
13 B1 3068 -3 B1 3071  
14 B1 1074 2 B1 1072  
15 B1 895 6 B1 889  
16 B1 740 -8 B1 748  
17 B1 285 -75 B1 360  
18 B2 3085 -1 B2 3086  
19 B2 2986 -13 B2 2999  
20 B2 1420 67 B2 1353  
21 B2 1121 -53 B2 1174  
22 B2 1065 -60 B2 1125  
23 B2 887 95 B2 792  
24 B2 342 52 B2 290  
The calculated vibrational frequencies were scaled by 0.9237

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.