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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 2956 -172 Ag 3128  
2 Ag 1571 -12 Ag 1583  
3 Ag 1273 -256 Ag 1529  
4 Au 1252 -37 Au 1289  
5 Bu 2994 -127 Bu 3120  
6 Bu 1292 -24 Bu 1316  
The calculated vibrational frequencies were scaled by 0.9565

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.