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Compare vibrational frequencies in CCCBDB for NH3 (Ammonia)

B3PW91/CEP-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 3612 3457   120 A1   3337  
2 A1 371 355   -595 A1   950  
3 E 3840 3676   232 E   3444  
4 E 1645 1575   -52 E   1627  
The calculated vibrational frequencies were scaled by 0.9573

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.