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

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 -1 A1 2951  
2 A1 1369 -17 A1 1386  
3 A1 1065 -10 A1 1075  
4 A1 510 -16 A1 526  
5 A1 336 -8 A1 344  
6 A2 307 93 A2 214  
7 E 3062 48 E 3014  
8 E 1427 -30 E 1457  
9 E 1074 -14 E 1088  
10 E 729 5 E 724  
11 E 334 -17 E 351  
12 E 234 -5 E 239  
The calculated vibrational frequencies were scaled by 0.9494

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.