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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 99 Ag 3010  
2 Ag 1354 -61 Ag 1415  
3 Ag 977 -32 Ag 1009  
4 Ag 723 -13 Ag 736  
5 Au 290 -45 Au 335  
6 B1u 3108 22 B1u 3086  
7 B1u 1160 -44 B1u 1204  
8 B1u 1047 -46 B1u 1093  
9 B2g 949 -45 B2g 994  
10 B2g 784 -17 B2g 801  
11 B2u 1416 -32 B2u 1448  
12 B2u 1093 -11 B2u 1104  
13 B2u 903 20 B2u 883  
14 B3g 1464 -61 B3g 1525  
15 B3g 1276 -14 B3g 1290  
16 B3g 621 -19 B3g 640  
17 B3u 879 -50 B3u 929  
18 B3u 159 -95 B3u 254  
The calculated vibrational frequencies were scaled by 0.9919

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.