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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3024 14 A1 3010  
2 A1 2998 -4 A1 3002  
3 A1 1779 36 A1 1743  
4 A1 1453 16 A1 1437  
5 A1 1413 3 A1 1410  
6 A1 1035 -1 A1 1036  
7 A1 1011 9 A1 1002  
8 A1 720 -3 A1 723  
9 A2 3061 10 A2 3051  
10 A2 1133 -11 A2 1144  
11 A2 931 -6 A2 937  
12 A2 597 -19 A2 616  
13 B1 3074 3 B1 3071  
14 B1 1064 -8 B1 1072  
15 B1 878 -11 B1 889  
16 B1 732 -16 B1 748  
17 B1 282 -78 B1 360  
18 B2 3097 11 B2 3086  
19 B2 2997 -2 B2 2999  
20 B2 1420 67 B2 1353  
21 B2 1109 -65 B2 1174  
22 B2 1040 -85 B2 1125  
23 B2 873 81 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9603

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.