return to home page

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

Compare vibrational frequencies in CCCBDB for CH2CCl2 (Ethene, 1,1-dichloro-)

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 34 A1 3035  
2 A1 1605 -22 A1 1627  
3 A1 1435 35 A1 1400  
4 A1 502 -101 A1 603  
5 A1 250 -49 A1 299  
6 A2 695 9 A2 686  
7 B1 944 69 B1 875  
8 B1 421 -39 B1 460  
9 B2 3160 30 B2 3130  
10 B2 1107 12 B2 1095  
11 B2 691 -109 B2 800  
12 B2 352 -20 B2 372  
The calculated vibrational frequencies were scaled by 0.9548

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.