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

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

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3078 68 Ag 3010  
2 Ag 1559 144 Ag 1415  
3 Ag 1065 56 Ag 1009  
4 Ag 748 12 Ag 736  
5 Au 418 83 Au 335  
6 B1u 3076 -10 B1u 3086  
7 B1u 1244 40 B1u 1204  
8 B1u 1086 -7 B1u 1093  
9 B2g 1014 20 B2g 994  
10 B2g 827 26 B2g 801  
11 B2u 1492 44 B2u 1448  
12 B2u 1151 47 B2u 1104  
13 B2u 758 -125 B2u 883  
14 B3g 1615 90 B3g 1525  
15 B3g 1314 24 B3g 1290  
16 B3g 647 7 B3g 640  
17 B3u 950 21 B3u 929  
18 B3u 372 118 B3u 254  
The calculated vibrational frequencies were scaled by 0.9101

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.