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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3016 6 A1 3010  
2 A1 3002 -0 A1 3002  
3 A1 1726 -17 A1 1743  
4 A1 1434 -3 A1 1437  
5 A1 1389 -21 A1 1410  
6 A1 1014 -22 A1 1036  
7 A1 1004 2 A1 1002  
8 A1 705 -18 A1 723  
9 A2 3090 39 A2 3051  
10 A2 1128 -16 A2 1144  
11 A2 917 -20 A2 937  
12 A2 590 -26 A2 616  
13 B1 3101 30 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 750 -139 B1 889  
16 B1 716 -32 B1 748  
17 B1 253 -107 B1 360  
18 B2 3114 28 B2 3086  
19 B2 2998 -1 B2 2999  
20 B2 1405 52 B2 1353  
21 B2 1084 -90 B2 1174  
22 B2 1027 -98 B2 1125  
23 B2 869 77 B2 792  
24 B2 318 28 B2 290  
The calculated vibrational frequencies were scaled by 0.9528

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.