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All results from a given calculation for CH2OOH (CH2OOH radical)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-189.677699
Energy at 298.15K 
HF Energy-189.173753
Nuclear repulsion energy74.655897
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
1.74513 0.37897 0.32337

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.141 0.260 0.110
O2 0.061 -0.561 -0.067
O3 -1.121 0.238 -0.081
H4 1.057 1.262 -0.286
H5 2.059 -0.299 0.019
H6 -1.483 0.060 0.796

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C11.36852.27081.08001.07872.7200
O21.36851.42772.08842.01711.8749
O32.27081.42772.41523.22740.9649
H41.08002.08842.41521.87983.0108
H51.07872.01713.22741.87983.6442
H62.72001.87490.96493.01083.6442

picture of CH2OOH radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 O3 108.591 O2 C1 H4 116.574
O2 C1 H5 110.472 O2 O3 H6 101.432
H4 C1 H5 121.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability