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

Compare vibrational frequencies in CCCBDB for CH3CCl3 (Ethane, 1,1,1-trichloro-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2951 A1 2951  
2   -1386 A1 1386  
3   -1075 A1 1075  
4   -526 A1 526  
5   -344 A1 344  
6   -214 A2 214  
7   -3014 E 3014  
8   -1457 E 1457  
9   -1088 E 1088  
10   -724 E 724  
11   -351 E 351  
12   -239 E 239  
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.