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

DREIDING

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 2917 2730   -221 A1   2951  
2 A1 1685 1578   192 A1   1386  
3 A1 1213 1135   60 A1   1075  
4 A1 585 548   22 A1   526  
5 A1 277 260   -84 A1   344  
6 A2 290 271   57 A2   214  
7 E 3028 2835   -179 E   3014  
8 E 1680 1573   116 E   1457  
9 E 1240 1161   73 E   1088  
10 E 1000 936   212 E   724  
11 E 304 284   -67 E   351  
12 E 201 188   -51 E   239  
The calculated vibrational frequencies were scaled by 0.936

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.