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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3016 6 A1 3010  
2 A1 2997 -5 A1 3002  
3 A1 1774 31 A1 1743  
4 A1 1434 -3 A1 1437  
5 A1 1395 -15 A1 1410  
6 A1 1027 -9 A1 1036  
7 A1 1000 -2 A1 1002  
8 A1 716 -7 A1 723  
9 A2 3064 13 A2 3051  
10 A2 1127 -17 A2 1144  
11 A2 927 -10 A2 937  
12 A2 598 -18 A2 616  
13 B1 3077 6 B1 3071  
14 B1 1060 -12 B1 1072  
15 B1 888 -1 B1 889  
16 B1 731 -17 B1 748  
17 B1 281 -79 B1 360  
18 B2 3093 7 B2 3086  
19 B2 2996 -3 B2 2999  
20 B2 1401 48 B2 1353  
21 B2 1102 -72 B2 1174  
22 B2 1035 -90 B2 1125  
23 B2 870 78 B2 792  
24 B2 345 55 B2 290  
The calculated vibrational frequencies were scaled by 0.9668

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.