return to home page

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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 29 A1 3010  
2 A1 3010 8 A1 3002  
3 A1 1767 24 A1 1743  
4 A1 1461 24 A1 1437  
5 A1 1424 14 A1 1410  
6 A1 1027 -9 A1 1036  
7 A1 1005 3 A1 1002  
8 A1 711 -12 A1 723  
9 A2 3072 21 A2 3051  
10 A2 1134 -10 A2 1144  
11 A2 935 -2 A2 937  
12 A2 597 -19 A2 616  
13 B1 3085 14 B1 3071  
14 B1 1066 -6 B1 1072  
15 B1 865 -24 B1 889  
16 B1 732 -16 B1 748  
17 B1 274 -86 B1 360  
18 B2 3110 24 B2 3086  
19 B2 3011 12 B2 2999  
20 B2 1430 77 B2 1353  
21 B2 1110 -64 B2 1174  
22 B2 1031 -94 B2 1125  
23 B2 869 77 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9919

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.