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All results from a given calculation for CHD3 (methane-d3)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-40.355919
Energy at 298.15K 
HF Energy-40.194801
Nuclear repulsion energy13.370191
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)/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G*
ABC
3.26151 3.26151 2.61831

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 0.000 -1.095
H3 0.000 1.032 0.365
H4 -0.894 -0.516 0.365
H5 0.894 -0.516 0.365

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09501.09491.09491.0949
H21.09501.78801.78801.7880
H31.09491.78801.78791.7879
H41.09491.78801.78791.7879
H51.09491.78801.78791.7879

picture of methane-d3 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 D3 109.471 H2 C1 D4 109.471
H2 C1 D5 109.471 D3 C1 D4 109.471
D3 C1 D5 109.471 D4 C1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability