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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3011 1 A1 3010  
2 A1 3005 3 A1 3002  
3 A1 1780 37 A1 1743  
4 A1 1436 -1 A1 1437  
5 A1 1392 -18 A1 1410  
6 A1 1090 54 A1 1036  
7 A1 1017 15 A1 1002  
8 A1 745 22 A1 723  
9 A2 3126 75 A2 3051  
10 A2 1119 -25 A2 1144  
11 A2 916 -21 A2 937  
12 A2 597 -19 A2 616  
13 B1 3131 60 B1 3071  
14 B1 1049 -23 B1 1072  
15 B1 868 -21 B1 889  
16 B1 727 -21 B1 748  
17 B1 286 -74 B1 360  
18 B2 3140 54 B2 3086  
19 B2 2999 0 B2 2999  
20 B2 1407 54 B2 1353  
21 B2 1120 -54 B2 1174  
22 B2 1060 -65 B2 1125  
23 B2 879 87 B2 792  
24 B2 327 37 B2 290  
The calculated vibrational frequencies were scaled by 0.885

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.