return to home page

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

Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

MP2=FULL/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3094 21 A1 3073  
2 A1 2269 168 A1 2101  
3 A1 1361 -54 A1 1415  
4 A1 1119 -56 A1 1175  
5 B1 563 -2 B1 565 B1 and B2 switched
6 B1 131 -275 B1 406 B1 and B2 switched
7 B2 3229 79 B2 3150 B1 and B2 switched
8 B2 1069 -41 B2 1110 B1 and B2 switched
9 B2 436 16 B2 420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9423

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.