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

using model chemistry: QCISD(TQ)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-291.436222
Energy at 298.15K-291.436391
HF Energy-291.258485
Nuclear repulsion energy21.346719
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)/Def2TZVPP
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 2259 2259        
2 A1 1616 1616        
3 A1 958 958        
4 A1 690 690        
5 A2 853 853        
6 B1 1635 1635        
7 B1 876 876        
8 B2 2262 2262        
9 B2 755 755        

Unscaled Zero Point Vibrational Energy (zpe) 5952.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5952.0 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 QCISD(TQ)/Def2TZVPP
ABC
2.32082 1.91172 1.65290

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/Def2TZVPP

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
Si11.47951.47951.47931.4793
H21.47952.41602.41592.4159
H31.47952.41602.41592.4159
H41.47932.41592.41592.4157
H51.47932.41592.41592.4157

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