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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 13 A1 3010  
2 A1 2998 -4 A1 3002  
3 A1 1786 43 A1 1743  
4 A1 1442 5 A1 1437  
5 A1 1401 -9 A1 1410  
6 A1 1046 10 A1 1036  
7 A1 1005 3 A1 1002  
8 A1 733 10 A1 723  
9 A2 3066 15 A2 3051  
10 A2 1128 -16 A2 1144  
11 A2 924 -13 A2 937  
12 A2 592 -24 A2 616  
13 B1 3078 7 B1 3071  
14 B1 1058 -14 B1 1072  
15 B1 873 -16 B1 889  
16 B1 730 -18 B1 748  
17 B1 281 -79 B1 360  
18 B2 3100 14 B2 3086  
19 B2 2997 -2 B2 2999  
20 B2 1407 54 B2 1353  
21 B2 1106 -68 B2 1174  
22 B2 1033 -92 B2 1125  
23 B2 878 86 B2 792  
24 B2 338 48 B2 290  
The calculated vibrational frequencies were scaled by 0.9567

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.