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

Compare vibrational frequencies in CCCBDB for C2H2N4 (sym-tetrazine)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3010 Ag 3010  
2   -1415 Ag 1415  
3   -1009 Ag 1009  
4   -736 Ag 736  
5   -335 Au 335  
6   -3086 B1u 3086  
7   -1204 B1u 1204  
8   -1093 B1u 1093  
9   -994 B2g 994  
10   -801 B2g 801  
11   -1448 B2u 1448  
12   -1104 B2u 1104  
13   -883 B2u 883  
14   -1525 B3g 1525  
15   -1290 B3g 1290  
16   -640 B3g 640  
17   -929 B3u 929  
18   -254 B3u 254  
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.