return to home page

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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3058 101 Ag 2957  
2 Ag 1491 46 Ag 1445  
3 Ag 1262 -42 Ag 1304  
4 Ag 1018 -34 Ag 1052  
5 Ag 624 -130 Ag 754  
6 Ag 265 -35 Ag 300  
7 Au 3150 145 Au 3005  
8 Au 1085 -38 Au 1123  
9 Au 771 -2 Au 773  
10 Au 108 -15 Au 123  
11 Bg 3125 120 Bg 3005  
12 Bg 1277 13 Bg 1264  
13 Bg 931 -58 Bg 989  
14 Bu 3067 84 Bu 2983  
15 Bu 1492 31 Bu 1461  
16 Bu 1205 -27 Bu 1232  
17 Bu 599 -129 Bu 728  
18 Bu 194 -28 Bu 222  
The calculated vibrational frequencies were scaled by 0.9945

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.