return to home page

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

Compare vibrational frequencies in CCCBDB for CH2NN (diazomethane)

CCSD(T)/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3143 70 A1 3073  
2 A1 2113 12 A1 2101  
3 A1 1403 -12 A1 1415  
4 A1 1158 -17 A1 1175  
5 B1 542 -23 B1 565 B1 and B2 switched
6 B1 264 -142 B1 406 B1 and B2 switched
7 B2 3281 131 B2 3150 B1 and B2 switched
8 B2 1082 -28 B2 1110 B1 and B2 switched
9 B2 390 -30 B2 420 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.9788

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.