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

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

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 71 Ag 3010  
2 Ag 1557 142 Ag 1415  
3 Ag 1065 56 Ag 1009  
4 Ag 747 11 Ag 736  
5 Au 419 84 Au 335  
6 B1u 3079 -7 B1u 3086  
7 B1u 1243 39 B1u 1204  
8 B1u 1085 -8 B1u 1093  
9 B2g 1011 17 B2g 994  
10 B2g 826 25 B2g 801  
11 B2u 1490 42 B2u 1448  
12 B2u 1150 46 B2u 1104  
13 B2u 753 -130 B2u 883  
14 B3g 1612 87 B3g 1525  
15 B3g 1313 23 B3g 1290  
16 B3g 647 7 B3g 640  
17 B3u 947 18 B3u 929  
18 B3u 370 116 B3u 254  
The calculated vibrational frequencies were scaled by 0.9104

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.