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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 13 A1 3010  
2 A1 3019 17 A1 3002  
3 A1 1771 28 A1 1743  
4 A1 1440 3 A1 1437  
5 A1 1408 -2 A1 1410  
6 A1 1026 -10 A1 1036  
7 A1 1008 6 A1 1002  
8 A1 688 -35 A1 723  
9 A2 3100 49 A2 3051  
10 A2 1120 -24 A2 1144  
11 A2 928 -9 A2 937  
12 A2 606 -10 A2 616  
13 B1 3115 44 B1 3071  
14 B1 1061 -11 B1 1072  
15 B1 929 40 B1 889  
16 B1 733 -15 B1 748  
17 B1 299 -61 B1 360  
18 B2 3120 34 B2 3086  
19 B2 3013 14 B2 2999  
20 B2 1412 59 B2 1353  
21 B2 1109 -65 B2 1174  
22 B2 1068 -57 B2 1125  
23 B2 862 70 B2 792  
24 B2 345 55 B2 290  
The calculated vibrational frequencies were scaled by 0.9612

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.