return to home page

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

Compare vibrational frequencies in CCCBDB for CH3CF3 (Ethane, 1,1,1-trifluoro-)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2967 -7 A1 2974  
2 A1 1348 -64 A1 1412  
3 A1 1069 -209 A1 1278  
4 A1 725 -103 A1 828  
5 A1 471 -135 A1 606  
6 A2 121 -104 A2 225  
7 E 3130 88 E 3042  
8 E 1479 29 E 1450  
9 E 1192 -38 E 1230  
10 E 894 -70 E 964  
11 E 425 -115 E 540  
12 E 283 -82 E 365  
The calculated vibrational frequencies were scaled by 0.9136

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.