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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-114.767500
Energy at 298.15K-114.770299
HF Energy-114.447890
Nuclear repulsion energy34.188641
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 QCISD/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 3029 2900 39.77      
2 A 2999 2871 34.51      
3 A 2954 2828 2.31      
4 A 1549 1483 4.85      
5 A 1430 1369 14.67      
6 A 1133 1084 9.84      
7 A 1112 1065 3.48      
8 A 999 956 2.55      
9 A 638 611 91.25      

Unscaled Zero Point Vibrational Energy (zpe) 7921.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7583.6 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 QCISD/6-311G*
ABC
5.22613 0.92042 0.91550

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.582 0.000 -0.011
O2 0.797 0.000 -0.008
H3 -0.875 -0.002 1.056
H4 -1.003 0.909 -0.465
H5 -1.003 -0.907 -0.467

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37851.10631.09981.0998
O21.37851.98142.06762.0676
H31.10631.98141.77711.7770
H41.09982.06761.77711.8161
H51.09982.06761.77701.8161

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 105.238 O2 C1 H4 112.595
O2 C1 H5 112.596 H3 C1 H4 107.322
H3 C1 H5 107.308 H4 C1 H5 111.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability