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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 124 Ag 3010  
2 Ag 1222 -193 Ag 1415  
3 Ag 833 -176 Ag 1009  
4 Ag 674 -62 Ag 736  
5 Au 310 -25 Au 335  
6 B1u 3133 47 B1u 3086  
7 B1u 1101 -103 B1u 1204  
8 B1u 974 -119 B1u 1093  
9 B2g 828 -166 B2g 994  
10 B2g 696 -105 B2g 801  
11 B2u 1365 -83 B2u 1448  
12 B2u 980 -124 B2u 1104  
13 B2u 802 -81 B2u 883  
14 B3g 1371 -154 B3g 1525  
15 B3g 1214 -76 B3g 1290  
16 B3g 587 -53 B3g 640  
17 B3u 829 -100 B3u 929  
18 B3u 246 -8 B3u 254  
The calculated vibrational frequencies were scaled by 0.976

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.