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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-115.043094
Energy at 298.15K-115.045993
HF Energy-115.043094
Nuclear repulsion energy34.467647
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 wB97X-D/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 3038 2906 44.90      
2 A 2996 2866 41.10      
3 A 2923 2796 0.20      
4 A 1532 1466 4.52      
5 A 1384 1324 21.14      
6 A 1381 1321 16.45      
7 A 1141 1091 10.11      
8 A 978 935 0.81      
9 A 830 794 55.73      

Unscaled Zero Point Vibrational Energy (zpe) 8101.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7748.8 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 wB97X-D/6-311G**
ABC
5.25799 0.93988 0.93340

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.579 0.000 -0.011
O2 0.793 0.000 -0.008
H3 -0.868 -0.010 1.053
H4 -1.002 0.912 -0.455
H5 -1.002 -0.903 -0.471

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37271.10221.09831.0984
O21.37271.97152.06242.0625
H31.10221.97151.77201.7711
H41.09832.06241.77201.8148
H51.09842.06251.77111.8148

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 105.086 O2 C1 H4 112.678
O2 C1 H5 112.686 H3 C1 H4 107.276
H3 C1 H5 107.192 H4 C1 H5 111.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability