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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3037 27 A1 3010  
2 A1 3011 9 A1 3002  
3 A1 1783 40 A1 1743  
4 A1 1440 3 A1 1437  
5 A1 1402 -8 A1 1410  
6 A1 1048 12 A1 1036  
7 A1 993 -9 A1 1002  
8 A1 734 11 A1 723  
9 A2 3079 28 A2 3051  
10 A2 1125 -19 A2 1144  
11 A2 924 -13 A2 937  
12 A2 589 -27 A2 616  
13 B1 3091 20 B1 3071  
14 B1 1054 -18 B1 1072  
15 B1 855 -34 B1 889  
16 B1 727 -21 B1 748  
17 B1 273 -87 B1 360  
18 B2 3114 28 B2 3086  
19 B2 3012 13 B2 2999  
20 B2 1406 53 B2 1353  
21 B2 1104 -70 B2 1174  
22 B2 1019 -106 B2 1125  
23 B2 879 87 B2 792  
24 B2 336 46 B2 290  
The calculated vibrational frequencies were scaled by 0.9857

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.