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

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

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3110 100 Ag 3010  
2 Ag 1397 -18 Ag 1415  
3 Ag 999 -10 Ag 1009  
4 Ag 722 -14 Ag 736  
5 Au 273 -62 Au 335  
6 B1u 3109 23 B1u 3086  
7 B1u 1174 -30 B1u 1204  
8 B1u 1048 -45 B1u 1093  
9 B2g 943 -51 B2g 994  
10 B2g 782 -19 B2g 801  
11 B2u 1406 -42 B2u 1448  
12 B2u 1106 2 B2u 1104  
13 B2u 972 89 B2u 883  
14 B3g 1480 -45 B3g 1525  
15 B3g 1266 -24 B3g 1290  
16 B3g 618 -22 B3g 640  
17 B3u 879 -50 B3u 929  
18 B3u 122 -132 B3u 254  
The calculated vibrational frequencies were scaled by 0.9886

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.