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

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

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3098 88 Ag 3010  
2 Ag 1568 153 Ag 1415  
3 Ag 1066 57 Ag 1009  
4 Ag 745 9 Ag 736  
5 Au 412 77 Au 335  
6 B1u 3096 10 B1u 3086  
7 B1u 1242 38 B1u 1204  
8 B1u 1082 -11 B1u 1093  
9 B2g 1000 6 B2g 994  
10 B2g 818 17 B2g 801  
11 B2u 1486 38 B2u 1448  
12 B2u 1151 47 B2u 1104  
13 B2u 797 -86 B2u 883  
14 B3g 1620 95 B3g 1525  
15 B3g 1305 15 B3g 1290  
16 B3g 644 4 B3g 640  
17 B3u 939 10 B3u 929  
18 B3u 367 113 B3u 254  
The calculated vibrational frequencies were scaled by 0.9106

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.