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

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

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 331 -2620 A1 2951  
2 ?a 331 -1055 A1 1386  
3 ?a 331 -744 A1 1075  
4 A1 2953 2427 A1 526  
5 A1 1381 1037 A1 344  
6 A1 1034 820 A2 214  
7 A1 497 -2517 E 3014  
8 A2 296 -2718 E 3014  
9 E 3035 1578 E 1457  
10 E 1445 357 E 1088  
11 E 1071 347 E 724  
12 E 660 309 E 351  
13 E 230 -9 E 239  
The calculated vibrational frequencies were scaled by 0.958

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.