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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-40.398043
Energy at 298.15K 
HF Energy-40.208929
Nuclear repulsion energy13.437785
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=FULL/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G**
ABC
3.29208 3.29208 2.64340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

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 -1.090
H3 0.000 1.027 0.363
H4 -0.890 -0.514 0.363
H5 0.890 -0.514 0.363

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09021.08971.08971.0897
H21.09021.77991.77991.7799
H31.08971.77991.77941.7794
H41.08971.77991.77941.7794
H51.08971.77991.77941.7794

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