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

Compare vibrational frequencies in CCCBDB for N2H2 (trans-diazine)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2985 -143 Ag 3128  
2 Ag 1474 -109 Ag 1583  
3 Ag 1132 -397 Ag 1529  
4 Au 1144 -144 Au 1289  
5 Bu 3004 -116 Bu 3120  
6 Bu 1186 -131 Bu 1316  
The calculated vibrational frequencies were scaled by 0.8719

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.