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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3055 45 Ag 3010  
2 Ag 1213 -202 Ag 1415  
3 Ag 870 -139 Ag 1009  
4 Ag 627 -109 Ag 736  
5 Au 233 -102 Au 335  
6 B1u 3052 -34 B1u 3086  
7 B1u 1028 -176 B1u 1204  
8 B1u 931 -162 B1u 1093  
9 B2g 860 -134 B2g 994  
10 B2g 684 -117 B2g 801  
11 B2u 1304 -144 B2u 1448  
12 B2u 973 -131 B2u 1104  
13 B2u 657 -226 B2u 883  
14 B3g 1337 -188 B3g 1525  
15 B3g 1154 -136 B3g 1290  
16 B3g 552 -88 B3g 640  
17 B3u 791 -138 B3u 929  
18 B3u 189 -65 B3u 254  
The calculated vibrational frequencies were scaled by 0.8924

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.