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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3017 7 A1 3010  
2 A1 2990 -12 A1 3002  
3 A1 1774 31 A1 1743  
4 A1 1449 12 A1 1437  
5 A1 1409 -1 A1 1410  
6 A1 1032 -4 A1 1036  
7 A1 1008 6 A1 1002  
8 A1 719 -4 A1 723  
9 A2 3053 2 A2 3051  
10 A2 1130 -14 A2 1144  
11 A2 929 -8 A2 937  
12 A2 596 -20 A2 616  
13 B1 3065 -6 B1 3071  
14 B1 1062 -10 B1 1072  
15 B1 877 -12 B1 889  
16 B1 730 -18 B1 748  
17 B1 282 -78 B1 360  
18 B2 3090 4 B2 3086  
19 B2 2989 -10 B2 2999  
20 B2 1416 63 B2 1353  
21 B2 1106 -68 B2 1174  
22 B2 1037 -88 B2 1125  
23 B2 871 79 B2 792  
24 B2 337 47 B2 290  
The calculated vibrational frequencies were scaled by 0.958

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.