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

using model chemistry: wB97X-D/aug-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 wB97X-D/aug-cc-pVQZ
 hartrees
Energy at 0K-291.894887
Energy at 298.15K-291.895048
HF Energy-291.894887
Nuclear repulsion energy21.345802
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 wB97X-D/aug-cc-pVQZ
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 2225 2225 59.17      
2 A1 1591 1591 32.82      
3 A1 951 951 58.49      
4 A1 684 684 41.46      
5 A2 852 852 0.00      
6 B1 1607 1607 67.12      
7 B1 868 868 113.00      
8 B2 2223 2223 116.98      
9 B2 747 747 85.81      

Unscaled Zero Point Vibrational Energy (zpe) 5874.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5874.1 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 wB97X-D/aug-cc-pVQZ
ABC
2.32101 1.91171 1.65281

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-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
Si11.47941.47941.47941.4794
H21.47942.41582.41582.4158
H31.47942.41582.41582.4158
H41.47942.41582.41582.4158
H51.47942.41582.41582.4158

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
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.249      
2 H -0.062      
3 H -0.062      
4 H -0.062      
5 H -0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.478 0.000 0.000
y 0.000 -16.478 0.000
z 0.000 0.000 -16.478
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 -0.000
Polar
3z2-r2-0.001
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.705 0.000 0.000
y 0.000 4.705 0.000
z 0.000 0.000 4.702


<r2> (average value of r2) Å2
<r2> 19.046
(<r2>)1/2 4.364