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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 3123 113 Ag 3010  
2 Ag 1312 -103 Ag 1415  
3 Ag 936 -73 Ag 1009  
4 Ag 730 -6 Ag 736  
5 Au 360 25 Au 335  
6 B1u 3120 34 B1u 3086  
7 B1u 1147 -57 B1u 1204  
8 B1u 1024 -69 B1u 1093  
9 B2g 989 -5 B2g 994  
10 B2g 788 -13 B2g 801  
11 B2u 1396 -52 B2u 1448  
12 B2u 1029 -75 B2u 1104  
13 B2u 547 -336 B2u 883  
14 B3g 1431 -94 B3g 1525  
15 B3g 1286 -4 B3g 1290  
16 B3g 613 -27 B3g 640  
17 B3u 934 5 B3u 929  
18 B3u 334 80 B3u 254  
The calculated vibrational frequencies were scaled by 0.9344

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.