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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3148 75 Ag 3073  
2 Ag 1532 -46 Ag 1578  
3 Ag 1268 -6 Ag 1274  
4 Ag 753 -93 Ag 846  
5 Ag 307 -43 Ag 350  
6 Au 886 -14 Au 900  
7 Au 188 -39 Au 227  
8 Bg 618 -145 Bg 763  
9 Bu 3144 54 Bu 3090  
10 Bu 1186 -14 Bu 1200  
11 Bu 704 -124 Bu 828  
12 Bu 209 -41 Bu 250  
The calculated vibrational frequencies were scaled by 0.9653

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.