return to home page

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

Compare vibrational frequencies in CCCBDB for Si2H6 (disilane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 2348 196 A1g 2152  
2 A1g 966 57 A1g 909  
3 A1g 495 61 A1g 434  
4 A1u 88 -43 A1u 131  
5 A2u 2349 195 A2u 2154  
6 A2u 893 49 A2u 844  
7 Eg 2393 238 Eg 2155 Eg and Eu modes switched
8 Eg 998 68 Eg 929  
9 Eg 655 30 Eg 625  
10 Eu 2398 220 Eu 2179 Eg and Eu modes switched
11 Eu 1003 64 Eu 940  
12 Eu 444 65 Eu 379  
The calculated vibrational frequencies were scaled by 0.885

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.