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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3029 19 A1 3010  
2 A1 3008 6 A1 3002  
3 A1 1758 15 A1 1743  
4 A1 1438 1 A1 1437  
5 A1 1403 -7 A1 1410  
6 A1 1018 -18 A1 1036  
7 A1 991 -11 A1 1002  
8 A1 705 -18 A1 723  
9 A2 3074 23 A2 3051  
10 A2 1125 -19 A2 1144  
11 A2 929 -8 A2 937  
12 A2 598 -18 A2 616  
13 B1 3087 16 B1 3071  
14 B1 1058 -14 B1 1072  
15 B1 872 -17 B1 889  
16 B1 732 -16 B1 748  
17 B1 271 -89 B1 360  
18 B2 3104 18 B2 3086  
19 B2 3008 9 B2 2999  
20 B2 1408 55 B2 1353  
21 B2 1100 -74 B2 1174  
22 B2 1025 -100 B2 1125  
23 B2 864 72 B2 792  
24 B2 346 56 B2 290  
The calculated vibrational frequencies were scaled by 0.9961

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.