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

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

HF/aug-cc-pVQZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3074 64 Ag 3010  
2 Ag 1556 141 Ag 1415  
3 Ag 1064 55 Ag 1009  
4 Ag 747 11 Ag 736  
5 Au 419 84 Au 335  
6 B1u 3072 -14 B1u 3086  
7 B1u 1242 38 B1u 1204  
8 B1u 1085 -8 B1u 1093  
9 B2g 1010 16 B2g 994  
10 B2g 825 24 B2g 801  
11 B2u 1490 42 B2u 1448  
12 B2u 1149 45 B2u 1104  
13 B2u 751 -132 B2u 883  
14 B3g 1610 85 B3g 1525  
15 B3g 1313 23 B3g 1290  
16 B3g 647 7 B3g 640  
17 B3u 947 18 B3u 929  
18 B3u 369 115 B3u 254  
The calculated vibrational frequencies were scaled by 0.9085

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.