return to home page

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

Compare vibrational frequencies in CCCBDB for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3002 45 Ag 2957  
2 Ag 1450 5 Ag 1445  
3 Ag 1261 -43 Ag 1304  
4 Ag 975 -77 Ag 1052  
5 Ag 742 -12 Ag 754  
6 Ag 263 -37 Ag 300  
7 Au 3125 120 Au 3005  
8 Au 1067 -56 Au 1123  
9 Au 725 -48 Au 773  
10 Au 91 -32 Au 123  
11 Bg 3111 106 Bg 3005  
12 Bg 1219 -45 Bg 1264  
13 Bg 929 -60 Bg 989  
14 Bu 3009 26 Bu 2983  
15 Bu 1456 -5 Bu 1461  
16 Bu 1182 -50 Bu 1232  
17 Bu 720 -8 Bu 728  
18 Bu 182 -40 Bu 222  
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.