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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3154 144 Ag 3010  
2 Ag 1218 -197 Ag 1415  
3 Ag 829 -180 Ag 1009  
4 Ag 669 -67 Ag 736  
5 Au 328 -7 Au 335  
6 B1u 3146 60 B1u 3086  
7 B1u 1087 -117 B1u 1204  
8 B1u 971 -122 B1u 1093  
9 B2g 894 -100 B2g 994  
10 B2g 739 -62 B2g 801  
11 B2u 1343 -105 B2u 1448  
12 B2u 975 -129 B2u 1104  
13 B2u 818 -65 B2u 883  
14 B3g 1350 -175 B3g 1525  
15 B3g 1202 -88 B3g 1290  
16 B3g 583 -57 B3g 640  
17 B3u 858 -71 B3u 929  
18 B3u 258 4 B3u 254  
The calculated vibrational frequencies were scaled by 0.9663

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.