return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROHF/3-21G

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/3-21G
 hartrees
Energy at 0K-113.789461
Energy at 298.15K 
Nuclear repulsion energy33.369094
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/3-21G
Rotational Constants (cm-1) from geometry optimized at ROHF/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.283      
2 O -0.360      
3 H 0.196      
4 H 0.223      
5 H 0.223      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.503 -0.004 0.263
y -0.004 -11.412 0.004
z 0.263 0.004 -12.624
Traceless
 xyz
x -1.485 -0.004 0.263
y -0.004 1.652 0.004
z 0.263 0.004 -0.167
Polar
3z2-r2-0.333
x2-y2-2.091
xy-0.004
xz0.263
yz0.004


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> 20.806
(<r2>)1/2 4.561