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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3133 123 Ag 3010  
2 Ag 1392 -23 Ag 1415  
3 Ag 981 -28 Ag 1009  
4 Ag 746 10 Ag 736  
5 Au 406 71 Au 335  
6 B1u 3130 44 B1u 3086  
7 B1u 1182 -22 B1u 1204  
8 B1u 1041 -52 B1u 1093  
9 B2g 1030 36 B2g 994  
10 B2g 816 15 B2g 801  
11 B2u 1417 -31 B2u 1448  
12 B2u 1069 -35 B2u 1104  
13 B2u 632 -251 B2u 883  
14 B3g 1490 -35 B3g 1525  
15 B3g 1304 14 B3g 1290  
16 B3g 624 -16 B3g 640  
17 B3u 972 43 B3u 929  
18 B3u 390 136 B3u 254  
The calculated vibrational frequencies were scaled by 0.9056

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.