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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 3009 -1 A1 3010  
2 A1 3005 3 A1 3002  
3 A1 1724 -19 A1 1743  
4 A1 1463 26 A1 1437  
5 A1 1431 21 A1 1410  
6 A1 1082 46 A1 1036  
7 A1 982 -20 A1 1002  
8 A1 677 -46 A1 723  
9 A2 3099 48 A2 3051  
10 A2 1148 4 A2 1144  
11 A2 951 14 A2 937  
12 A2 617 1 A2 616  
13 B1 3114 43 B1 3071  
14 B1 1091 19 B1 1072  
15 B1 754 -135 B1 889  
16 B1 737 -11 B1 748  
17 B1 234 -126 B1 360  
18 B2 3113 27 B2 3086  
19 B2 2997 -2 B2 2999  
20 B2 1440 87 B2 1353  
21 B2 1111 -63 B2 1174  
22 B2 1097 -28 B2 1125  
23 B2 863 71 B2 792  
24 B2 331 41 B2 290  
The calculated vibrational frequencies were scaled by 0.976

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.