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

Compare vibrational frequencies in CCCBDB for C4H6 (Methylenecyclopropane)

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 29 A1 3010  
2 A1 3015 13 A1 3002  
3 A1 1772 29 A1 1743  
4 A1 1421 -16 A1 1437  
5 A1 1383 -27 A1 1410  
6 A1 1039 3 A1 1036  
7 A1 985 -17 A1 1002  
8 A1 727 4 A1 723  
9 A2 3088 37 A2 3051  
10 A2 1114 -30 A2 1144  
11 A2 912 -25 A2 937  
12 A2 584 -32 A2 616  
13 B1 3100 29 B1 3071  
14 B1 1044 -28 B1 1072  
15 B1 857 -32 B1 889  
16 B1 725 -23 B1 748  
17 B1 274 -86 B1 360  
18 B2 3122 36 B2 3086  
19 B2 3016 17 B2 2999  
20 B2 1385 32 B2 1353  
21 B2 1093 -81 B2 1174  
22 B2 1016 -109 B2 1125  
23 B2 874 82 B2 792  
24 B2 339 49 B2 290  
The calculated vibrational frequencies were scaled by 0.9886

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.