return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3O (Methoxy radical)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-114.573080
Energy at 298.15K-114.575929
HF Energy-114.404063
Nuclear repulsion energy32.931074
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/SDD
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 3143 3034 33.94      
2 A 3117 3009 36.95      
3 A 3008 2903 13.64      
4 A 1545 1491 8.00      
5 A 1462 1411 19.79      
6 A 1455 1404 8.09      
7 A 1041 1005 3.47      
8 A 944 911 8.63      
9 A 746 720 63.63      

Unscaled Zero Point Vibrational Energy (zpe) 8229.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7944.1 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/SDD
ABC
5.12877 0.83558 0.83312

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.625 0.000 -0.007
O2 -0.837 0.000 -0.007
H3 0.912 -0.000 1.063
H4 1.019 -0.911 -0.486
H5 1.019 0.911 -0.485

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.46251.10691.10201.1020
O21.46252.05012.12252.1225
H31.10692.05011.79931.7993
H41.10202.12251.79931.8222
H51.10202.12251.79931.8222

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 105.013 O2 C1 H4 110.930
O2 C1 H5 110.932 H3 C1 H4 109.092
H3 C1 H5 109.094 H4 C1 H5 111.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability