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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3100 90 Ag 3010  
2 Ag 1168 -247 Ag 1415  
3 Ag 797 -212 Ag 1009  
4 Ag 693 -43 Ag 736  
5 Au 311 -24 Au 335  
6 B1u 3099 13 B1u 3086  
7 B1u 1104 -100 B1u 1204  
8 B1u 967 -126 B1u 1093  
9 B2g 960 -34 B2g 994  
10 B2g 757 -44 B2g 801  
11 B2u 1368 -80 B2u 1448  
12 B2u 944 -160 B2u 1104  
13 B2u 668 -215 B2u 883  
14 B3g 1354 -171 B3g 1525  
15 B3g 1210 -80 B3g 1290  
16 B3g 585 -55 B3g 640  
17 B3u 906 -23 B3u 929  
18 B3u 261 7 B3u 254  
The calculated vibrational frequencies were scaled by 0.9545

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.