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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-114.692580
Energy at 298.15K-114.695487
HF Energy-114.420477
Nuclear repulsion energy34.095938
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 CID/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 3175 2933 39.85      
2 A 3149 2909 28.82      
3 A 3075 2840 6.60      
4 A 1590 1469 5.18      
5 A 1502 1388 11.01      
6 A 1487 1374 7.13      
7 A 1155 1066 11.93      
8 A 1028 949 4.61      
9 A 815 753 55.55      

Unscaled Zero Point Vibrational Energy (zpe) 8488.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7840.6 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 CID/6-31G*
ABC
5.25993 0.91083 0.90737

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.588 0.000 -0.008
O2 0.801 0.000 -0.008
H3 -0.879 -0.003 1.052
H4 -1.000 0.902 -0.471
H5 -0.999 -0.900 -0.475

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38911.09841.09461.0946
O21.38911.98562.06652.0663
H31.09841.98561.77551.7754
H41.09462.06651.77551.8028
H51.09462.06631.77541.8028

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 105.319 O2 C1 H4 112.068
O2 C1 H5 112.053 H3 C1 H4 108.119
H3 C1 H5 108.103 H4 C1 H5 110.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability