return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH2 (silicon dihydride)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
2 1 yes C2V 3B1

State 1 (1A1)

Jump to S2C1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-290.478812
Energy at 298.15K 
HF Energy-290.478812
Nuclear repulsion energy9.927775
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
7.82344 7.00329 3.69534

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.134
H2 0.000 1.093 -0.937
H3 0.000 -1.093 -0.937

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.52981.5298
H21.52982.1856
H31.52982.1856

picture of silicon dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 91.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.243      
2 H -0.121      
3 H -0.121      


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 -0.377 0.377
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.155 0.000 0.000
y 0.000 -16.294 0.000
z 0.000 0.000 -18.405
Traceless
 xyz
x 5.194 0.000 0.000
y 0.000 -1.014 0.000
z 0.000 0.000 -4.181
Polar
3z2-r2-8.361
x2-y24.138
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.061 0.000 0.000
y 0.000 4.641 0.000
z 0.000 0.000 4.588


<r2> (average value of r2) Å2
<r2> 14.149
(<r2>)1/2 3.761

State 2 (3B1)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-290.455252
Energy at 298.15K 
HF Energy-290.455252
Nuclear repulsion energy10.159124
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
15.55710 5.09932 3.84048

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.281 -0.664
H3 0.000 -1.281 -0.664

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.48881.4888
H21.48882.5613
H31.48882.5613

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.088      
2 H -0.044      
3 H -0.044      


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 0.075 0.075
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.596 0.000 0.000
y 0.000 -14.916 0.000
z 0.000 0.000 -14.917
Traceless
 xyz
x -1.679 0.000 0.000
y 0.000 0.841 0.000
z 0.000 0.000 0.839
Polar
3z2-r21.677
x2-y2-1.680
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.657 0.000 0.000
y 0.000 4.159 0.000
z 0.000 0.000 2.948


<r2> (average value of r2) Å2
<r2> 13.955
(<r2>)1/2 3.736