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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-114.736064
Energy at 298.15K 
HF Energy-114.424590
Nuclear repulsion energy35.179111
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.690 0.029 -0.078
O2 -0.672 -0.125 0.029
H3 1.223 -0.886 0.112
H4 1.117 0.979 0.214
H5 -1.101 0.731 -0.091

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37521.07621.08091.9232
O21.37522.04412.11040.9647
H31.07622.04411.87052.8382
H41.08092.11041.87052.2520
H51.92320.96472.83822.2520

picture of Hydroxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.296 O2 C1 H3 112.421
O2 C1 H4 117.974 H3 C1 H4 120.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability