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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3158 148 Ag 3010  
2 Ag 1281 -134 Ag 1415  
3 Ag 933 -76 Ag 1009  
4 Ag 715 -21 Ag 736  
5 Au 272 -63 Au 335  
6 B1u 3156 70 B1u 3086  
7 B1u 1131 -73 B1u 1204  
8 B1u 1006 -87 B1u 1093  
9 B2g 956 -38 B2g 994  
10 B2g 779 -22 B2g 801  
11 B2u 1385 -63 B2u 1448  
12 B2u 1053 -51 B2u 1104  
13 B2u 808 -75 B2u 883  
14 B3g 1406 -119 B3g 1525  
15 B3g 1260 -30 B3g 1290  
16 B3g 615 -25 B3g 640  
17 B3u 896 -33 B3u 929  
18 B3u 77 -177 B3u 254  
The calculated vibrational frequencies were scaled by 0.9862

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.