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

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

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 128 Ag 3010  
2 Ag 1319 -96 Ag 1415  
3 Ag 941 -68 Ag 1009  
4 Ag 734 -2 Ag 736  
5 Au 362 27 Au 335  
6 B1u 3135 49 B1u 3086  
7 B1u 1152 -52 B1u 1204  
8 B1u 1029 -64 B1u 1093  
9 B2g 993 -1 B2g 994  
10 B2g 792 -9 B2g 801  
11 B2u 1403 -45 B2u 1448  
12 B2u 1034 -70 B2u 1104  
13 B2u 550 -333 B2u 883  
14 B3g 1438 -87 B3g 1525  
15 B3g 1293 3 B3g 1290  
16 B3g 616 -24 B3g 640  
17 B3u 939 10 B3u 929  
18 B3u 336 82 B3u 254  
The calculated vibrational frequencies were scaled by 0.939

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.