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

using model chemistry: ROHF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at ROHF/6-31+G**
 hartrees
Energy at 0K-114.424215
Energy at 298.15K 
Nuclear repulsion energy34.223324
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 ROHF/6-31+G**
Rotational Constants (cm-1) from geometry optimized at ROHF/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.589
O2 0.000 0.000 0.799
H3 0.000 1.023 -0.953
H4 0.886 -0.511 -0.953
H5 -0.886 -0.511 -0.953

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38841.08571.08571.0857
O21.38842.02912.02912.0291
H31.08572.02911.77161.7716
H41.08572.02911.77161.7716
H51.08572.02911.77161.7716

picture of Methoxy radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 H3 109.588 O2 C1 H4 109.588
O2 C1 H5 109.588 H3 C1 H4 109.354
H3 C1 H5 109.354 H4 C1 H5 109.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.139      
2 O -0.261      
3 H 0.121      
4 H 0.140      
5 H 0.140      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.575 0.000 0.000
y 0.000 -12.861 0.191
z 0.000 0.191 -13.789
Traceless
 xyz
x 1.750 0.000 0.000
y 0.000 -0.179 0.191
z 0.000 0.191 -1.571
Polar
3z2-r2-3.142
x2-y21.286
xy0.000
xz0.000
yz0.191


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> 21.015
(<r2>)1/2 4.584