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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3096 23 Ag 3073  
2 Ag 1587 9 Ag 1578  
3 Ag 1188 -86 Ag 1274  
4 Ag 806 -40 Ag 846  
5 Ag 316 -34 Ag 350  
6 Au 879 -21 Au 900  
7 Au 191 -36 Au 227  
8 Bg 704 -59 Bg 763  
9 Bu 3077 -13 Bu 3090  
10 Bu 1116 -84 Bu 1200  
11 Bu 812 -16 Bu 828  
12 Bu 199 -51 Bu 250  
The calculated vibrational frequencies were scaled by 0.8789

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.