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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-114.738019
Energy at 298.15K-114.740924
HF Energy-114.448153
Nuclear repulsion energy34.258219
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3135 2979 37.74      
2 A 3099 2945 33.10      
3 A 3016 2866 4.78      
4 A 1566 1488 5.36      
5 A 1461 1388 17.02      
6 A 1452 1379 13.88      
7 A 1143 1086 10.45      
8 A 1003 953 2.73      
9 A 823 782 56.13      

Unscaled Zero Point Vibrational Energy (zpe) 8348.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7933.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
5.26210 0.92304 0.91843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.585 0.000 -0.009
O2 0.797 0.000 -0.008
H3 -0.869 -0.007 1.052
H4 -1.001 0.907 -0.462
H5 -1.001 -0.901 -0.472

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38201.09891.09551.0955
O21.38201.97552.06412.0640
H31.09891.97551.77331.7728
H41.09552.06411.77331.8080
H51.09552.06401.77281.8080

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 104.980 O2 C1 H4 112.330
O2 C1 H5 112.323 H3 C1 H4 107.820
H3 C1 H5 107.774 H4 C1 H5 111.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability