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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2984 27 Ag 2957  
2 Ag 1431 -14 Ag 1445  
3 Ag 1264 -40 Ag 1304  
4 Ag 995 -57 Ag 1052  
5 Ag 770 16 Ag 754  
6 Ag 268 -32 Ag 300  
7 Au 3101 96 Au 3005  
8 Au 1066 -57 Au 1123  
9 Au 717 -56 Au 773  
10 Au 91 -32 Au 123  
11 Bg 3089 84 Bg 3005  
12 Bg 1210 -54 Bg 1264  
13 Bg 929 -60 Bg 989  
14 Bu 2989 6 Bu 2983  
15 Bu 1435 -26 Bu 1461  
16 Bu 1176 -56 Bu 1232  
17 Bu 750 22 Bu 728  
18 Bu 184 -38 Bu 222  
The calculated vibrational frequencies were scaled by 0.885

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.