return to home page

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

Compare vibrational frequencies in CCCBDB for CH3ONO (Methyl nitrite)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3092 56 A' 3037  
2 A' 2950 0 A' 2950  
3 A' 1447 -166 A' 1613  
4 A' 1440 -15 A' 1454  
5 A' 1384 -24 A' 1408  
6 A' 1117 -122 A' 1239  
7 A' 905 -86 A' 991  
8 A' 774 -64 A' 838  
9 A' 621 -6 A' 627  
10 A' 296 -50 A' 346  
11 A" 3047 56 A" 2991  
12 A" 1431 -7 A" 1438  
13 A" 1088 -55 A" 1143  
14 A" 337   A"    
15 A" 149 -37 A" 186  
The calculated vibrational frequencies were scaled by 0.9613

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.