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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 107 Ag 3010  
2 Ag 1262 -153 Ag 1415  
3 Ag 907 -102 Ag 1009  
4 Ag 718 -18 Ag 736  
5 Au 312 -23 Au 335  
6 B1u 3115 29 B1u 3086  
7 B1u 1125 -79 B1u 1204  
8 B1u 1000 -93 B1u 1093  
9 B2g 983 -11 B2g 994  
10 B2g 785 -16 B2g 801  
11 B2u 1377 -71 B2u 1448  
12 B2u 1025 -79 B2u 1104  
13 B2u 699 -184 B2u 883  
14 B3g 1384 -141 B3g 1525  
15 B3g 1269 -21 B3g 1290  
16 B3g 607 -33 B3g 640  
17 B3u 924 -5 B3u 929  
18 B3u 241 -13 B3u 254  
The calculated vibrational frequencies were scaled by 0.962

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.