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All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-154.105611
Energy at 298.15K 
HF Energy-153.501677
Nuclear repulsion energy77.493687
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.090 -0.551 -0.039
C2 -1.130 0.172 0.014
C3 1.193 0.230 0.069
H4 -1.933 -0.547 -0.126
H5 -1.240 0.665 0.982
H6 -1.165 0.921 -0.782
H7 2.122 -0.310 -0.026
H8 1.113 1.269 -0.230

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41931.35632.02472.07172.07272.04572.0970
C21.41932.32431.08691.09231.09353.28722.5084
C31.35632.32433.22692.63482.60041.07851.0839
H42.02471.08693.22691.78281.78184.06243.5475
H52.07171.09232.63481.78281.78443.64222.7143
H62.07271.09352.60041.78181.78443.59032.3696
H72.04573.28721.07854.06243.64223.59031.8853
H82.09702.50841.08393.54752.71432.36961.8853

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.032 O1 C2 H5 110.467
O1 C2 H6 110.477 O1 C3 H7 113.841
O1 C3 H8 118.056 C2 O1 C3 113.716
H4 C2 H5 109.784 H4 C2 H6 109.610
H5 C2 H6 109.439 H7 C3 H8 121.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability