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

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A'
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-115.055693
Energy at 298.15K-115.058541
Nuclear repulsion energy34.275329
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 B3LYP/cc-pVDZ
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 2993 2903 53.54      
2 A 2952 2863 41.88      
3 A 2887 2801 0.16      
4 A 1494 1449 5.69      
5 A 1339 1299 16.62      
6 A 1339 1298 15.07      
7 A 1118 1084 10.18      
8 A 952 924 0.89      
9 A 730 708 72.45      

Unscaled Zero Point Vibrational Energy (zpe) 7901.1 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 7664.1 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 B3LYP/cc-pVDZ
ABC
5.18965 0.93057 0.92388

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.571 0.000 -0.014
O2 -0.792 0.000 -0.008
H3 0.871 -0.000 1.063
H4 1.022 -0.916 -0.455
H5 1.022 0.916 -0.455

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36341.11851.11141.1114
O21.36341.97842.08072.0807
H31.11851.97841.77891.7789
H41.11142.08071.77891.8311
H51.11142.08071.77891.8311

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 105.287 O2 C1 H4 114.048
O2 C1 H5 114.048 H3 C1 H4 105.828
H3 C1 H5 105.828 H4 C1 H5 110.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability