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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3097 87 Ag 3010  
2 Ag 1565 150 Ag 1415  
3 Ag 1062 53 Ag 1009  
4 Ag 744 8 Ag 736  
5 Au 405 70 Au 335  
6 B1u 3095 9 B1u 3086  
7 B1u 1243 39 B1u 1204  
8 B1u 1076 -17 B1u 1093  
9 B2g 990 -4 B2g 994  
10 B2g 802 1 B2g 801  
11 B2u 1483 35 B2u 1448  
12 B2u 1148 44 B2u 1104  
13 B2u 800 -83 B2u 883  
14 B3g 1613 88 B3g 1525  
15 B3g 1305 15 B3g 1290  
16 B3g 639 -1 B3g 640  
17 B3u 933 4 B3u 929  
18 B3u 367 113 B3u 254  
The calculated vibrational frequencies were scaled by 0.9042

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.