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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at G3
 hartrees
Energy at 0K-114.962693
Energy at 298.15K-114.958732
Nuclear repulsion energy34.316271
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 HF/6-31G*
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 3269 3080 58.38      
2 A 3250 3063 41.25      
3 A 3184 3000 14.34      
4 A 1666 1570 5.63      
5 A 1594 1501 8.36      
6 A 1583 1492 3.81      
7 A 1213 1143 21.01      
8 A 1109 1045 14.85      
9 A 821 773 55.44      

Unscaled Zero Point Vibrational Energy (zpe) 8844.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8333.1 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=FULL/6-31G*
ABC
5.25202 0.91333 0.90942

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.587 0.000 -0.009
O2 0.800 0.000 -0.008
H3 -0.869 -0.003 1.055
H4 -1.004 0.904 -0.466
H5 -1.004 -0.902 -0.470

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38651.10061.09591.0959
O21.38651.97902.06902.0688
H31.10061.97901.77611.7759
H41.09592.06901.77611.8066
H51.09592.06881.77591.8066

picture of Methoxy radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability