return to home page

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

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

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3085 75 Ag 3010  
2 Ag 1565 150 Ag 1415  
3 Ag 1063 54 Ag 1009  
4 Ag 749 13 Ag 736  
5 Au 408 73 Au 335  
6 B1u 3083 -3 B1u 3086  
7 B1u 1244 40 B1u 1204  
8 B1u 1084 -9 B1u 1093  
9 B2g 996 2 B2g 994  
10 B2g 817 16 B2g 801  
11 B2u 1487 39 B2u 1448  
12 B2u 1152 48 B2u 1104  
13 B2u 771 -112 B2u 883  
14 B3g 1617 92 B3g 1525  
15 B3g 1307 17 B3g 1290  
16 B3g 641 1 B3g 640  
17 B3u 938 9 B3u 929  
18 B3u 373 119 B3u 254  
The calculated vibrational frequencies were scaled by 0.9085

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.