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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3046 36 Ag 3010  
2 Ag 1157 -258 Ag 1415  
3 Ag 810 -199 Ag 1009  
4 Ag 615 -121 Ag 736  
5 Au 261 -74 Au 335  
6 B1u 3048 -38 B1u 3086  
7 B1u 1017 -187 B1u 1204  
8 B1u 942 -151 B1u 1093  
9 B2g 854 -140 B2g 994  
10 B2g 690 -111 B2g 801  
11 B2u 1277 -171 B2u 1448  
12 B2u 908 -196 B2u 1104  
13 B2u 448 -435 B2u 883  
14 B3g 1298 -227 B3g 1525  
15 B3g 1131 -159 B3g 1290  
16 B3g 542 -98 B3g 640  
17 B3u 786 -143 B3u 929  
18 B3u 241 -13 B3u 254  
The calculated vibrational frequencies were scaled by 0.8719

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.