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Compare vibrational frequencies in CCCBDB for SiCl3CH3 (methyltrichlorosilane)

PBEPBE/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 3012 2970   48 A1   2922  
2 A1 1324 1306   34 A1   1272  
3 A1 724 714   -49 A1   763  
4 A1 378 372   -86 A1   458  
5 A1 193 190           
6 A2 150 148           
7 E 3122 3079   87 E   2992  
8 E 1448 1428   12 E   1416  
9 E 886 874   70 E   804  
10 E 509 502   -78 E   580  
11 E 188 185           
12 E 129 127           
The calculated vibrational frequencies were scaled by 0.9862

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.