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

Compare vibrational frequencies in CCCBDB for C5H8 (1,2-Butadiene, 3-methyl-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2987 A1 2987  
2   -2941 A1 2941  
3   -2916 A1 2916  
4   -1996 A1 1996  
5   -1470 A1 1470  
6   -1438 A1 1438  
7   -1369 A1 1369  
8   -1286 A1 1286  
9   -973 A1 973  
10   -726 A1 726  
11   -349 A1 349  
12   -2941 A2 2941  
13   -1470 A2 1470  
14   -985 A2 985  
15   -617 A2 617  
         
17   -3051 B1 3051  
18   -2941 B1 2941  
19   -1470 B1 1470  
20   -1068 B1 1068  
21   -1004 B1 1004  
22   -443 B1 443  
23   -187 B1 187  
         
25   -2941 B2 2941  
26   -2916 B2 2916  
27   -1470 B2 1470  
28   -1369 B2 1369  
29   -1191 B2 1191  
30   -968 B2 968  
31   -848 B2 848  
32   -554 B2 554  
33   -187 B2 187  
The calculated vibrational frequencies were scaled by 0.974

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.