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

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

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3115 105 Ag 3010  
2 Ag 1200 -215 Ag 1415  
3 Ag 862 -147 Ag 1009  
4 Ag 706 -30 Ag 736  
5 Au 266 -69 Au 335  
6 B1u 3113 27 B1u 3086  
7 B1u 1099 -105 B1u 1204  
8 B1u 981 -112 B1u 1093  
9 B2g 971 -23 B2g 994  
10 B2g 773 -28 B2g 801  
11 B2u 1375 -73 B2u 1448  
12 B2u 991 -113 B2u 1104  
13 B2u 636 -247 B2u 883  
14 B3g 1358 -167 B3g 1525  
15 B3g 1234 -56 B3g 1290  
16 B3g 601 -39 B3g 640  
17 B3u 908 -21 B3u 929  
18 B3u 114 -140 B3u 254  
The calculated vibrational frequencies were scaled by 0.9935

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.