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

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

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3095 A' 3095  
2   -3095 A' 3095  
3   -3000 A' 3000  
4   -3000 A' 3000  
5   -3000 A' 3000  
6   -2984 A' 2984  
7   -2904 A' 2904  
8   -1638 A' 1638  
9   -1607 A' 1607  
10   -1464 A' 1464  
11   -1420 A' 1420  
12   -1389 A' 1389  
13   -1363 A' 1363  
14   -1313 A' 1313  
15   -1303 A' 1303  
16   -1072 A' 1072  
17   -1012 A' 1012  
18   -953 A' 953  
19   -770 A' 770  
20   -530 A' 530  
21   -396 A' 396  
22   -196 A' 196  
23   -2949 A" 2949  
24   -1451 A" 1451  
25   -1034 A" 1034  
26   -991 A" 991  
27   -907 A" 907  
28   -907 A" 907  
29   -757 A" 757  
30   -615 A" 615  
31   -290 A" 290  
32   -153 A" 153  
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.