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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2990 33 Ag 2957  
2 Ag 1440 -5 Ag 1445  
3 Ag 1266 -38 Ag 1304  
4 Ag 987 -65 Ag 1052  
5 Ag 762 8 Ag 754  
6 Ag 266 -34 Ag 300  
7 Au 3108 103 Au 3005  
8 Au 1067 -56 Au 1123  
9 Au 720 -53 Au 773  
10 Au 90 -33 Au 123  
11 Bg 3096 91 Bg 3005  
12 Bg 1214 -50 Bg 1264  
13 Bg 929 -60 Bg 989  
14 Bu 2995 12 Bu 2983  
15 Bu 1445 -16 Bu 1461  
16 Bu 1181 -51 Bu 1232  
17 Bu 740 12 Bu 728  
18 Bu 184 -38 Bu 222  
The calculated vibrational frequencies were scaled by 0.8924

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.