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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-291.428594
Energy at 298.15K-291.428762
HF Energy-291.258824
Nuclear repulsion energy21.322083
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(T)/6-311+G(3df,2p)
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 2247 2143        
2 A1 1609 1535        
3 A1 955 911        
4 A1 688 656        
5 A2 850 810        
6 B1 1629 1554        
7 B1 874 834        
8 B2 2250 2146        
9 B2 753 718        

Unscaled Zero Point Vibrational Energy (zpe) 5927.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5653.1 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(T)/6-311+G(3df,2p)
ABC
2.31588 1.90805 1.64995

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.000
H2 0.000 1.209 0.855
H3 0.000 -1.209 0.855
H4 -1.209 0.000 -0.855
H5 1.209 0.000 -0.855

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48131.48131.48051.4805
H21.48132.41902.41832.4183
H31.48132.41902.41832.4183
H41.48052.41832.41832.4177
H51.48052.41832.41832.4177

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