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Compare vibrational frequencies in CCCBDB for CF3CN (Acetonitrile, trifluoro-)

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 2103 2012   -263 A1   2275  
2 A1 1220 1167   -60 A1   1227  
3 A1 746 714   -88 A1   802  
4 A1 493 472   -50 A1   522  
5 E 1171 1120   -94 E   1214  
6 E 590 565   -53 E   618  
7 E 411 393   -70 E   463  
8 E 151 145   -51 E   196  
The calculated vibrational frequencies were scaled by 0.9568

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.