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

Compare vibrational frequencies in CCCBDB for C4H4N2 (Pyrazine)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3055 Ag 3055  
2   -1580 Ag 1580  
3   -1233 Ag 1233  
4   -1016 Ag 1016  
5   -602 Ag 602  
6   -960 Au 960  
7   -350 Au 350  
8   -927 B1g 927  
9   -3012 B1u 3012  
10   -1483 B1u 1483  
11   -1130 B1u 1130  
12   -1018 B1u 1018  
13   -983 B2g 983  
14   -756 B2g 756  
15   -3069 B2u 3069  
16   -1411 B2u 1411  
17   -1149 B2u 1149  
18   -1063 B2u 1063  
19   -3040 B3g 3040  
20   -1525 B3g 1525  
21   -1346 B3g 1346  
22   -704 B3g 704  
23   -785 B3u 785  
24   -418 B3u 418  
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.