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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 125 Ag 3010  
2 Ag 1307 -108 Ag 1415  
3 Ag 930 -79 Ag 1009  
4 Ag 712 -24 Ag 736  
5 Au 326 -9 Au 335  
6 B1u 3132 46 B1u 3086  
7 B1u 1138 -66 B1u 1204  
8 B1u 1019 -74 B1u 1093  
9 B2g 924 -70 B2g 994  
10 B2g 745 -56 B2g 801  
11 B2u 1394 -54 B2u 1448  
12 B2u 1031 -73 B2u 1104  
13 B2u 614 -269 B2u 883  
14 B3g 1435 -90 B3g 1525  
15 B3g 1262 -28 B3g 1290  
16 B3g 621 -19 B3g 640  
17 B3u 878 -51 B3u 929  
18 B3u 261 7 B3u 254  
The calculated vibrational frequencies were scaled by 0.9636

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.