return to home page

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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3046 89 Ag 2957  
2 Ag 1481 36 Ag 1445  
3 Ag 1280 -24 Ag 1304  
4 Ag 1040 -12 Ag 1052  
5 Ag 629 -125 Ag 754  
6 Ag 263 -37 Ag 300  
7 Au 3138 133 Au 3005  
8 Au 1084 -39 Au 1123  
9 Au 777 4 Au 773  
10 Au 106 -17 Au 123  
11 Bg 3114 109 Bg 3005  
12 Bg 1265 1 Bg 1264  
13 Bg 959 -30 Bg 989  
14 Bu 3053 70 Bu 2983  
15 Bu 1483 22 Bu 1461  
16 Bu 1218 -14 Bu 1232  
17 Bu 594 -134 Bu 728  
18 Bu 192 -30 Bu 222  
The calculated vibrational frequencies were scaled by 0.9924

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.