return to home page

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

Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2876 33 Ag 2843  
2 Ag 1676 -69 Ag 1745  
3 Ag 1334 -4 Ag 1338  
4 Ag 990 -75 Ag 1065  
5 Ag 532 -19 Ag 551  
6 Au 834 33 Au 801  
7 Au 196 69 Au 127  
8 Bg 1075 27 Bg 1048  
9 Bu 2877 42 Bu 2835  
10 Bu 1668 -64 Bu 1732  
11 Bu 1296 -16 Bu 1312  
12 Bu 302 -37 Bu 339  
The calculated vibrational frequencies were scaled by 0.9546

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.