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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-311+G(3df,2p)

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 1766 23 A1 1743  
4 A1 1438 1 A1 1437  
5 A1 1400 -10 A1 1410  
6 A1 1026 -10 A1 1036  
7 A1 1003 1 A1 1002  
8 A1 715 -8 A1 723  
9 A2 3062 11 A2 3051  
10 A2 1129 -15 A2 1144  
11 A2 928 -9 A2 937  
12 A2 599 -17 A2 616  
13 B1 3075 4 B1 3071  
14 B1 1062 -10 B1 1072  
15 B1 897 8 B1 889  
16 B1 730 -18 B1 748  
17 B1 284 -76 B1 360  
18 B2 3091 5 B2 3086  
19 B2 2996 -3 B2 2999  
20 B2 1405 52 B2 1353  
21 B2 1106 -68 B2 1174  
22 B2 1043 -82 B2 1125  
23 B2 872 80 B2 792  
24 B2 346 56 B2 290  
The calculated vibrational frequencies were scaled by 0.967

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.