return to home page

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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3051 16 A1 3035  
2 A1 1574 -53 A1 1627  
3 A1 1344 -56 A1 1400  
4 A1 544 -59 A1 603  
5 A1 248 -51 A1 299  
6 A2 645 -41 A2 686  
7 B1 811 -64 B1 875  
8 B1 389 -71 B1 460  
9 B2 3193 63 B2 3130  
10 B2 1057 -38 B2 1095  
11 B2 750 -50 B2 800  
12 B2 321 -51 B2 372  
The calculated vibrational frequencies were scaled by 0.9252

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.