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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3012 2 A1 3010  
2 A1 2991 -11 A1 3002  
3 A1 1737 -6 A1 1743  
4 A1 1439 1 A1 1437  
5 A1 1398 -12 A1 1410  
6 A1 1007 -29 A1 1036  
7 A1 995 -7 A1 1002  
8 A1 700 -23 A1 723  
9 A2 3064 13 A2 3051  
10 A2 1124 -20 A2 1144  
11 A2 922 -15 A2 937  
12 A2 590 -26 A2 616  
13 B1 3077 6 B1 3071  
14 B1 1057 -15 B1 1072  
15 B1 869 -20 B1 889  
16 B1 720 -28 B1 748  
17 B1 283 -77 B1 360  
18 B2 3094 8 B2 3086  
19 B2 2989 -10 B2 2999  
20 B2 1404 51 B2 1353  
21 B2 1089 -85 B2 1174  
22 B2 1022 -103 B2 1125  
23 B2 858 66 B2 792  
24 B2 327 37 B2 290  
The calculated vibrational frequencies were scaled by 0.9694

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.