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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3097 87 Ag 3010  
2 Ag 1557 142 Ag 1415  
3 Ag 1058 49 Ag 1009  
4 Ag 741 5 Ag 736  
5 Au 405 70 Au 335  
6 B1u 3095 9 B1u 3086  
7 B1u 1240 36 B1u 1204  
8 B1u 1070 -23 B1u 1093  
9 B2g 991 -3 B2g 994  
10 B2g 807 6 B2g 801  
11 B2u 1480 32 B2u 1448  
12 B2u 1145 41 B2u 1104  
13 B2u 796 -87 B2u 883  
14 B3g 1610 85 B3g 1525  
15 B3g 1302 12 B3g 1290  
16 B3g 635 -5 B3g 640  
17 B3u 930 1 B3u 929  
18 B3u 368 114 B3u 254  
The calculated vibrational frequencies were scaled by 0.8985

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.