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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-114.749238
Energy at 298.15K-114.752117
HF Energy-114.429304
Nuclear repulsion energy34.032667
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/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 3073 2948 45.70      
2 A 3048 2924 37.05      
3 A 2972 2851 4.58      
4 A 1524 1462 6.33      
5 A 1390 1334 7.78      
6 A 1359 1304 15.30      
7 A 1128 1082 12.52      
8 A 979 939 2.07      
9 A 780 749 53.70      

Unscaled Zero Point Vibrational Energy (zpe) 8126.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7796.2 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/cc-pVDZ
ABC
5.16572 0.91370 0.90888

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.581 0.000 -0.011
O2 0.800 0.000 -0.008
H3 -0.877 -0.000 1.065
H4 -1.017 0.913 -0.467
H5 -1.017 -0.913 -0.467

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38091.11521.10991.1099
O21.38091.99072.08442.0843
H31.11521.99071.78861.7886
H41.10992.08441.78861.8261
H51.10992.08431.78861.8261

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 105.295 O2 C1 H4 113.161
O2 C1 H5 113.159 H3 C1 H4 106.998
H3 C1 H5 106.995 H4 C1 H5 110.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability