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

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

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 342 -2609 A1 2951  
2 ?a 341 -1045 A1 1386  
3 ?a 341 -734 A1 1075  
4 A1 2942 2416 A1 526  
5 A1 1343 999 A1 344  
6 A1 1088 874 A2 214  
7 A1 523 -2491 E 3014  
8 A2 325 -2689 E 3014  
9 E 3032 1575 E 1457  
10 E 1391 303 E 1088  
11 E 1047 323 E 724  
12 E 678 327 E 351  
13 E 239 -0 E 239  
The calculated vibrational frequencies were scaled by 0.9837

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.