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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3028 18 A1 3010  
2 A1 3023 21 A1 3002  
3 A1 1755 12 A1 1743  
4 A1 1486 49 A1 1437  
5 A1 1450 40 A1 1410  
6 A1 1083 47 A1 1036  
7 A1 1002 0 A1 1002  
8 A1 694 -29 A1 723  
9 A2 3102 51 A2 3051  
10 A2 1158 14 A2 1144  
11 A2 967 30 A2 937  
12 A2 625 9 A2 616  
13 B1 3115 44 B1 3071  
14 B1 1102 30 B1 1072  
15 B1 884 -5 B1 889  
16 B1 765 17 B1 748  
17 B1 269 -91 B1 360  
18 B2 3107 21 B2 3086  
19 B2 3023 24 B2 2999  
20 B2 1468 115 B2 1353  
21 B2 1132 -42 B2 1174  
22 B2 1104 -21 B2 1125  
23 B2 877 85 B2 792  
24 B2 360 70 B2 290  
The calculated vibrational frequencies were scaled by 0.9568

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.