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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-291.437350
Energy at 298.15K-291.437523
HF Energy-291.260544
Nuclear repulsion energy21.298885
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)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2254 2197        
2 A1 1613 1572        
3 A1 957 933        
4 A1 689 672        
5 A2 852 831        
6 B1 1633 1592        
7 B1 875 853        
8 B2 2258 2201        
9 B2 754 735        

Unscaled Zero Point Vibrational Energy (zpe) 5942.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 5792.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
2.31099 1.90372 1.64604

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.211 0.856
H3 0.000 -1.211 0.856
H4 -1.210 0.000 -0.856
H5 1.210 0.000 -0.856

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48271.48271.48231.4823
H21.48272.42122.42102.4210
H31.48272.42122.42102.4210
H41.48232.42102.42102.4207
H51.48232.42102.42102.4207

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