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

using model chemistry: QCISD(TQ)=FULL/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(TQ)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-291.593792
Energy at 298.15K-291.593963
HF Energy-291.258860
Nuclear repulsion energy21.362599
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)=FULL/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 2252 2252        
2 A1 1612 1612        
3 A1 958 958        
4 A1 689 689        
5 A2 852 852        
6 B1 1631 1631        
7 B1 875 875        
8 B2 2255 2255        
9 B2 754 754        

Unscaled Zero Point Vibrational Energy (zpe) 5938.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5938.8 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 QCISD(TQ)=FULL/6-311+G(3df,2p)
ABC
2.32482 1.91516 1.65595

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/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 1.207 0.853
H3 0.000 -1.207 0.853
H4 -1.207 0.000 -0.853
H5 1.207 0.000 -0.853

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47831.47831.47791.4779
H21.47832.41412.41372.4137
H31.47832.41412.41372.4137
H41.47792.41372.41372.4134
H51.47792.41372.41372.4134

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