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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 110 Ag 3010  
2 Ag 1225 -190 Ag 1415  
3 Ag 887 -122 Ag 1009  
4 Ag 709 -27 Ag 736  
5 Au 250 -85 Au 335  
6 B1u 3118 32 B1u 3086  
7 B1u 1107 -97 B1u 1204  
8 B1u 988 -105 B1u 1093  
9 B2g 973 -21 B2g 994  
10 B2g 780 -21 B2g 801  
11 B2u 1368 -80 B2u 1448  
12 B2u 1015 -89 B2u 1104  
13 B2u 693 -190 B2u 883  
14 B3g 1361 -164 B3g 1525  
15 B3g 1250 -40 B3g 1290  
16 B3g 598 -42 B3g 640  
17 B3u 909 -20 B3u 929  
18 B3u 43 -211 B3u 254  
The calculated vibrational frequencies were scaled by 0.9909

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.