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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3096 86 Ag 3010  
2 Ag 1353 -62 Ag 1415  
3 Ag 977 -32 Ag 1009  
4 Ag 727 -9 Ag 736  
5 Au 291 -44 Au 335  
6 B1u 3095 9 B1u 3086  
7 B1u 1163 -41 B1u 1204  
8 B1u 1054 -39 B1u 1093  
9 B2g 953 -41 B2g 994  
10 B2g 793 -8 B2g 801  
11 B2u 1406 -42 B2u 1448  
12 B2u 1090 -14 B2u 1104  
13 B2u 885 2 B2u 883  
14 B3g 1456 -69 B3g 1525  
15 B3g 1272 -18 B3g 1290  
16 B3g 626 -14 B3g 640  
17 B3u 888 -41 B3u 929  
18 B3u 156 -98 B3u 254  
The calculated vibrational frequencies were scaled by 0.9961

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.