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

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

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3122 112 Ag 3010  
2 Ag 1248 -167 Ag 1415  
3 Ag 880 -129 Ag 1009  
4 Ag 716 -20 Ag 736  
5 Au 313 -22 Au 335  
6 B1u 3119 33 B1u 3086  
7 B1u 1120 -84 B1u 1204  
8 B1u 1003 -90 B1u 1093  
9 B2g 966 -28 B2g 994  
10 B2g 767 -34 B2g 801  
11 B2u 1394 -54 B2u 1448  
12 B2u 984 -120 B2u 1104  
13 B2u 415 -468 B2u 883  
14 B3g 1395 -130 B3g 1525  
15 B3g 1261 -29 B3g 1290  
16 B3g 604 -36 B3g 640  
17 B3u 912 -17 B3u 929  
18 B3u 267 13 B3u 254  
The calculated vibrational frequencies were scaled by 0.9692

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.