return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for PCl5 (Phosphorus pentachloride)

B1B95/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' 376 360   -34 A1'   394  
2 A1' 288 275   11 A1'   264  
3 A2" 483 463   -2 A2"   465  
4 A2" 281 269   -30 A2"   299  
5 E' 566 542   -50 E'   592  
6 E' 256 245   -28 E'   273  
7 E' 83 79   -21 E'   100  
8 E" 242 231   -51 E"   282  
The calculated vibrational frequencies were scaled by 0.9572

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.