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

Compare vibrational frequencies in CCCBDB for C3H3N3 (1,3,5-Triazine)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 3059 17 A1' 3042  
2 A1' 1006 -126 A1' 1132  
3 A1' 838 -154 A1' 992  
4 A2' 1257 -21 A2' 1278  
5 A2' 937 -131 A2' 1068  
6 A2" 759 -166 A2" 925  
7 A2" 689 -48 A2" 737  
8 E' 3056 -0 E' 3056  
9 E' 1388 -167 E' 1555  
10 E' 1243 -167 E' 1410  
11 E' 1023 -153 E' 1176  
12 E' 586 -71 E' 657  
13 E" 881 51 E" 830  
14 E" 269 -71 E" 340  
The calculated vibrational frequencies were scaled by 0.9136

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.