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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2976 19 Ag 2957  
2 Ag 1450 5 Ag 1445  
3 Ag 1296 -8 Ag 1304  
4 Ag 997 -55 Ag 1052  
5 Ag 795 41 Ag 754  
6 Ag 273 -27 Ag 300  
7 Au 3088 83 Au 3005  
8 Au 1088 -35 Au 1123  
9 Au 716 -57 Au 773  
10 Au 88 -35 Au 123  
11 Bg 3080 75 Bg 3005  
12 Bg 1228 -36 Bg 1264  
13 Bg 944 -45 Bg 989  
14 Bu 2978 -5 Bu 2983  
15 Bu 1456 -5 Bu 1461  
16 Bu 1195 -37 Bu 1232  
17 Bu 771 43 Bu 728  
18 Bu 189 -33 Bu 222  
The calculated vibrational frequencies were scaled by 0.8719

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.