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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-114.984967
Energy at 298.15K 
HF Energy-114.472287
Nuclear repulsion energy35.418497
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 CCSD(T)=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVQZ
ABC
6.48821 1.00406 0.87737

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.682 0.027 -0.063
O2 0.669 -0.125 0.021
H3 -1.231 -0.882 0.103
H4 -1.112 0.989 0.166
H5 1.083 0.734 -0.057

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36261.07481.07831.9020
O21.36262.04702.10600.9569
H31.07482.04701.87602.8272
H41.07832.10601.87602.2215
H51.90200.95692.82722.2215

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 108.909 O2 C1 H3 113.720
O2 C1 H4 118.793 H3 C1 H4 121.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability