return to home page

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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3090 80 Ag 3010  
2 Ag 1164 -251 Ag 1415  
3 Ag 795 -214 Ag 1009  
4 Ag 691 -45 Ag 736  
5 Au 310 -25 Au 335  
6 B1u 3089 3 B1u 3086  
7 B1u 1100 -104 B1u 1204  
8 B1u 964 -129 B1u 1093  
9 B2g 956 -38 B2g 994  
10 B2g 755 -46 B2g 801  
11 B2u 1363 -85 B2u 1448  
12 B2u 941 -163 B2u 1104  
13 B2u 666 -217 B2u 883  
14 B3g 1349 -176 B3g 1525  
15 B3g 1206 -84 B3g 1290  
16 B3g 583 -57 B3g 640  
17 B3u 903 -26 B3u 929  
18 B3u 260 6 B3u 254  
The calculated vibrational frequencies were scaled by 0.9513

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.