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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-114.733379
Energy at 298.15K 
HF Energy-114.425396
Nuclear repulsion energy34.104806
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
5.29835 0.90955 0.90600

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.589 0.000 -0.008
O2 0.802 0.000 -0.008
H3 -0.877 -0.007 1.048
H4 -1.005 0.901 -0.463
H5 -1.005 -0.896 -0.474

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.39071.09481.09221.0922
O21.39071.98342.07022.0701
H31.09481.98341.76781.7673
H41.09222.07021.76781.7971
H51.09222.07011.76731.7971

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 105.256 O2 C1 H4 112.420
O2 C1 H5 112.409 H3 C1 H4 107.864
H3 C1 H5 107.823 H4 C1 H5 110.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability