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

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

MP2=FULL/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3080 70 Ag 3010  
2 Ag 1161 -254 Ag 1415  
3 Ag 792 -217 Ag 1009  
4 Ag 689 -47 Ag 736  
5 Au 309 -26 Au 335  
6 B1u 3078 -8 B1u 3086  
7 B1u 1096 -108 B1u 1204  
8 B1u 960 -133 B1u 1093  
9 B2g 954 -40 B2g 994  
10 B2g 752 -49 B2g 801  
11 B2u 1359 -89 B2u 1448  
12 B2u 938 -166 B2u 1104  
13 B2u 664 -219 B2u 883  
14 B3g 1345 -180 B3g 1525  
15 B3g 1203 -87 B3g 1290  
16 B3g 581 -59 B3g 640  
17 B3u 900 -29 B3u 929  
18 B3u 259 5 B3u 254  
The calculated vibrational frequencies were scaled by 0.948

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.