Compare vibrational frequencies in CCCBDB for CH_{2}ClCH_{2}Cl (Ethane, 1,2dichloro)
PM3
Frequency in cm^{1}

Calculated 

Experimental 
Mode Number 
Symmetry 
Frequency 
diff 
Symmetry 
Frequency 
Comment 
1 


2957 
A_{g} 
2957 

2 


1445 
A_{g} 
1445 

3 


1304 
A_{g} 
1304 

4 


1052 
A_{g} 
1052 

5 


754 
A_{g} 
754 

6 


300 
A_{g} 
300 

7 


3005 
A_{u} 
3005 

8 


1123 
A_{u} 
1123 

9 


773 
A_{u} 
773 

10 


123 
A_{u} 
123 

11 


3005 
B_{g} 
3005 

12 


1264 
B_{g} 
1264 

13 


989 
B_{g} 
989 

14 


2983 
B_{u} 
2983 

15 


1461 
B_{u} 
1461 

16 


1232 
B_{u} 
1232 

17 


728 
B_{u} 
728 

18 


222 
B_{u} 
222 

The calculated vibrational frequencies were scaled by 0.974
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.