return to home page

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

Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3097 24 A1 3073  
2 A1 2266 165 A1 2101  
3 A1 1378 -37 A1 1415  
4 A1 1117 -58 A1 1175  
5 B1 555 -10 B1 565 B1 and B2 switched
6 B1 227 -179 B1 406 B1 and B2 switched
7 B2 3218 68 B2 3150 B1 and B2 switched
8 B2 1068 -42 B2 1110 B1 and B2 switched
9 B2 429 9 B2 420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9494

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.