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

Compare vibrational frequencies in CCCBDB for CHClCHCl (Ethene, 1,2-dichloro-, (E)-)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3093 20 Ag 3073  
2 Ag 1571 -7 Ag 1578  
3 Ag 1166 -108 Ag 1274  
4 Ag 807 -39 Ag 846  
5 Ag 315 -35 Ag 350  
6 Au 852 -48 Au 900  
7 Au 189 -38 Au 227  
8 Bg 693 -70 Bg 763  
9 Bu 3076 -14 Bu 3090  
10 Bu 1096 -104 Bu 1200  
11 Bu 822 -6 Bu 828  
12 Bu 194 -56 Bu 250  
The calculated vibrational frequencies were scaled by 0.8955

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.