return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for H2POH (Phosphinous acid)

CCD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3723 79 A' 3644  
2 A' 2209 -96 A' 2305  
3 A' 1134 10 A' 1124  
4 A' 1112 37 A' 1075  
5 A' 905 -10 A' 915  
6 A' 797 -0 A' 797  
7 A" 2209 -69 A" 2278  
8 A" 893 45 A" 848  
9 A" 433 58 A" 375  
The calculated vibrational frequencies were scaled by 0.9551

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.