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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3049 39 Ag 3010  
2 Ag 1228 -187 Ag 1415  
3 Ag 881 -128 Ag 1009  
4 Ag 628 -108 Ag 736  
5 Au 229 -106 Au 335  
6 B1u 3047 -39 B1u 3086  
7 B1u 1035 -169 B1u 1204  
8 B1u 934 -159 B1u 1093  
9 B2g 861 -133 B2g 994  
10 B2g 690 -111 B2g 801  
11 B2u 1303 -145 B2u 1448  
12 B2u 982 -122 B2u 1104  
13 B2u 694 -189 B2u 883  
14 B3g 1346 -179 B3g 1525  
15 B3g 1157 -133 B3g 1290  
16 B3g 552 -88 B3g 640  
17 B3u 792 -137 B3u 929  
18 B3u 180 -74 B3u 254  
The calculated vibrational frequencies were scaled by 0.885

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.