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All results from a given calculation for SiH2D2 (silane-d2)

using model chemistry: QCISD(TQ)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(TQ)/cc-pVQZ
 hartrees
Energy at 0K-291.451235
Energy at 298.15K 
HF Energy-291.266041
Nuclear repulsion energy21.338857
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 QCISD(TQ)/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)/cc-pVQZ
ABC
2.31915 1.91027 1.65161

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.208 0.854
H3 0.000 -1.208 0.854
H4 -1.208 0.000 -0.854
H5 1.208 0.000 -0.854

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48001.48001.47991.4799
H21.48002.41682.41672.4167
H31.48002.41682.41672.4167
H41.47992.41672.41672.4166
H51.47992.41672.41672.4166

picture of silane-d2 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 D4 109.471
H2 Si1 D5 109.471 H3 Si1 D4 109.471
H3 Si1 D5 109.471 D4 Si1 D5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability