return to home page

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

Compare vibrational frequencies in CCCBDB for CH3ONO (Methyl nitrite)

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3016 -21 A' 3037  
2 A' 2937 -13 A' 2950  
3 A' 1718 105 A' 1613  
4 A' 1471 17 A' 1454  
5 A' 1421 13 A' 1408  
6 A' 1170 -69 A' 1239  
7 A' 1033 42 A' 991  
8 A' 805 -33 A' 838  
9 A' 553 -75 A' 627  
10 A' 360 14 A' 346  
11 A" 3017 26 A" 2991  
12 A" 1448 10 A" 1438  
13 A" 1138 -5 A" 1143  
14 A" 221   A"    
15 A" 107 -79 A" 186  
The calculated vibrational frequencies were scaled by 0.9663

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.