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

PBEPBE/6-311G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 2996 2969   18 A1   2951  
2 A1 1367 1355   -31 A1   1386  
3 A1 1057 1047   -28 A1   1075  
4 A1 509 504   -22 A1   526  
5 A1 339 336   -8 A1   344  
6 A2 310 307   93 A2   214  
7 E 3083 3055   41 E   3014  
8 E 1424 1411   -46 E   1457  
9 E 1062 1052   -36 E   1088  
10 E 653 647   -77 E   724  
11 E 338 335   -16 E   351  
12 E 236 234   -5 E   239  
The calculated vibrational frequencies were scaled by 0.9909

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.