return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

MP2/6-31G**

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 3152 2952   1 A1   2951  
2 A1 1467 1374   -12 A1   1386  
3 A1 1136 1064   -11 A1   1075  
4 A1 548 514   -12 A1   526  
5 A1 365 341   -3 A1   344  
6 A2 334 312   98 A2   214  
7 E 3264 3057   43 E   3014  
8 E 1536 1439   -18 E   1457  
9 E 1148 1075   -13 E   1088  
10 E 774 725   1 E   724  
11 E 359 337   -14 E   351  
12 E 255 239   -0 E   239  
The calculated vibrational frequencies were scaled by 0.9365

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.