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

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

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3071 61 Ag 3010  
2 Ag 1559 144 Ag 1415  
3 Ag 1063 54 Ag 1009  
4 Ag 745 9 Ag 736  
5 Au 414 79 Au 335  
6 B1u 3069 -17 B1u 3086  
7 B1u 1241 37 B1u 1204  
8 B1u 1079 -14 B1u 1093  
9 B2g 1008 14 B2g 994  
10 B2g 823 22 B2g 801  
11 B2u 1485 37 B2u 1448  
12 B2u 1147 43 B2u 1104  
13 B2u 770 -113 B2u 883  
14 B3g 1611 86 B3g 1525  
15 B3g 1307 17 B3g 1290  
16 B3g 642 2 B3g 640  
17 B3u 944 15 B3u 929  
18 B3u 368 114 B3u 254  
The calculated vibrational frequencies were scaled by 0.9055

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.