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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-40.430991
Energy at 298.15K 
HF Energy-40.213395
Nuclear repulsion energy13.468910
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 CCD/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pVTZ
ABC
3.30734 3.30734 2.65518

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

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 -1.087
H3 0.000 1.025 0.362
H4 -0.888 -0.513 0.362
H5 0.888 -0.513 0.362

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08741.08721.08721.0872
H21.08741.77561.77561.7756
H31.08721.77561.77551.7755
H41.08721.77561.77551.7755
H51.08721.77561.77551.7755

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