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: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-114.716093
Energy at 298.15K 
HF Energy-114.420085
Nuclear repulsion energy34.021190
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 QCISD/6-31G*
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.587 0.000 -0.009
O2 0.802 -0.000 -0.008
H3 -0.878 -0.004 1.058
H4 -1.006 0.909 -0.466
H5 -1.007 -0.905 -0.473

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38921.10581.10021.1003
O21.38921.98902.07522.0756
H31.10581.98901.78121.7809
H41.10022.07521.78121.8143
H51.10032.07561.78091.8143

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 105.164 O2 C1 H4 112.423
O2 C1 H5 112.454 H3 C1 H4 107.681
H3 C1 H5 107.651 H4 C1 H5 111.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability