return to home page

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

Compare vibrational frequencies in CCCBDB for C2H2O2 (Ethanedial)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 2802 -41 Ag 2843  
2 Ag 1592 -153 Ag 1745  
3 Ag 1259 -79 Ag 1338  
4 Ag 907 -158 Ag 1065  
5 Ag 475 -76 Ag 551  
6 Au 658 -143 Au 801  
7 Au 114 -13 Au 127  
8 Bg 877 -171 Bg 1048  
9 Bu 2803 -32 Bu 2835  
10 Bu 1588 -144 Bu 1732  
11 Bu 1219 -93 Bu 1312  
12 Bu 267 -72 Bu 339  
The calculated vibrational frequencies were scaled by 0.8955

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.