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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-115.063166
Energy at 298.15K-115.066016
HF Energy-115.063166
Nuclear repulsion energy34.305423
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 TPSSh/6-31G(2df,p)
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 3004 2899 52.43      
2 A 2966 2863 41.88      
3 A 2902 2800 0.37      
4 A 1528 1474 5.56      
5 A 1378 1330 14.83      
6 A 1378 1330 13.68      
7 A 1111 1072 8.06      
8 A 962 928 0.92      
9 A 723 698 74.04      

Unscaled Zero Point Vibrational Energy (zpe) 7975.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7696.6 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 TPSSh/6-31G(2df,p)
ABC
5.24084 0.92914 0.92323

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.582 0.000 -0.011
O2 0.798 0.000 -0.008
H3 -0.872 -0.010 1.055
H4 -1.009 0.912 -0.455
H5 -1.010 -0.904 -0.471

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37961.10441.10101.1010
O21.37961.97942.07302.0732
H31.10441.97941.77491.7740
H41.10102.07301.77491.8159
H51.10102.07321.77401.8159

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 105.126 O2 C1 H4 112.892
O2 C1 H5 112.903 H3 C1 H4 107.186
H3 C1 H5 107.107 H4 C1 H5 111.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability