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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3158 148 Ag 3010  
2 Ag 1487 72 Ag 1415  
3 Ag 1005 -4 Ag 1009  
4 Ag 725 -11 Ag 736  
5 Au 425 90 Au 335  
6 B1u 3156 70 B1u 3086  
7 B1u 1195 -9 B1u 1204  
8 B1u 1037 -56 B1u 1093  
9 B2g 968 -26 B2g 994  
10 B2g 814 13 B2g 801  
11 B2u 1432 -16 B2u 1448  
12 B2u 1091 -13 B2u 1104  
13 B2u 826 -57 B2u 883  
14 B3g 1534 9 B3g 1525  
15 B3g 1291 1 B3g 1290  
16 B3g 626 -14 B3g 640  
17 B3u 919 -10 B3u 929  
18 B3u 387 133 B3u 254  
The calculated vibrational frequencies were scaled by 0.9004

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.