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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-114.717033
Energy at 298.15K-114.719932
HF Energy-114.429546
Nuclear repulsion energy34.105955
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 MP2/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 3134 2985 46.53      
2 A 3104 2956 29.72      
3 A 3016 2872 7.04      
4 A 1530 1457 6.05      
5 A 1416 1349 12.21      
6 A 1401 1335 8.01      
7 A 1139 1085 12.08      
8 A 976 930 1.65      
9 A 826 787 42.18      

Unscaled Zero Point Vibrational Energy (zpe) 8270.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 7877.9 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/cc-pVDZ
ABC
5.19419 0.91666 0.91198

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.581 0.000 -0.010
O2 0.798 0.000 -0.009
H3 -0.870 -0.001 1.062
H4 -1.015 0.911 -0.465
H5 -1.015 -0.910 -0.466

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37911.11101.10631.1063
O21.37911.98252.07972.0797
H31.11101.98251.78411.7840
H41.10632.07971.78411.8205
H51.10632.07971.78401.8205

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 105.022 O2 C1 H4 113.142
O2 C1 H5 113.141 H3 C1 H4 107.147
H3 C1 H5 107.141 H4 C1 H5 110.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability