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All results from a given calculation for CH3O (Methoxy radical)

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-114.379290
Energy at 298.15K 
Nuclear repulsion energy33.725243
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G
Rotational Constants (cm-1) from geometry optimized at HF/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.176 0.504    
2 O -0.359 -0.383    
3 H 0.195 -0.015    
4 H 0.170 -0.053    
5 H 0.170 -0.053    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.354 -0.003 0.151 2.359
CHELPG 2.402 0.000 0.166 2.408
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.898 0.002 -0.159
y 0.002 -12.704 -0.004
z -0.159 -0.004 -11.569
Traceless
 xyz
x -1.762 0.002 -0.159
y 0.002 0.030 -0.004
z -0.159 -0.004 1.732
Polar
3z2-r23.464
x2-y2-1.194
xy0.002
xz-0.159
yz-0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 20.938
(<r2>)1/2 4.576