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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-40.384935
Energy at 298.15K 
HF Energy-40.203423
Nuclear repulsion energy13.464318
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 MP2/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G(2df,p)
ABC
3.30509 3.30509 2.65350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

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 -1.088
H3 0.000 1.025 0.363
H4 -0.888 -0.513 0.363
H5 0.888 -0.513 0.363

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08791.08761.08761.0876
H21.08791.77631.77631.7763
H31.08761.77631.77601.7760
H41.08761.77631.77601.7760
H51.08761.77631.77601.7760

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