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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3024 14 A1 3010  
2 A1 3022 20 A1 3002  
3 A1 1734 -9 A1 1743  
4 A1 1462 25 A1 1437  
5 A1 1431 21 A1 1410  
6 A1 1072 36 A1 1036  
7 A1 976 -26 A1 1002  
8 A1 669 -54 A1 723  
9 A2 3115 64 A2 3051  
10 A2 1143 -1 A2 1144  
11 A2 954 17 A2 937  
12 A2 620 4 A2 616  
13 B1 3128 57 B1 3071  
14 B1 1084 12 B1 1072  
15 B1 839 -50 B1 889  
16 B1 757 9 B1 748  
17 B1 263 -97 B1 360  
18 B2 3128 42 B2 3086  
19 B2 3018 19 B2 2999  
20 B2 1440 87 B2 1353  
21 B2 1115 -59 B2 1174  
22 B2 1095 -30 B2 1125  
23 B2 860 68 B2 792  
24 B2 335 45 B2 290  
The calculated vibrational frequencies were scaled by 0.9653

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.