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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

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

State 1 (1A1)

Jump to S2C1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-290.621036
Energy at 298.15K-290.621660
HF Energy-290.621036
Nuclear repulsion energy9.945655
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 mPW1PW91/6-311G**
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 2064 1975 251.89      
2 A1 1022 977 90.96      
3 B2 2066 1976 290.50      

Unscaled Zero Point Vibrational Energy (zpe) 2575.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2464.0 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 mPW1PW91/6-311G**
ABC
7.87876 7.00648 3.70853

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.133
H2 0.000 1.093 -0.933
H3 0.000 -1.093 -0.933

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.52701.5270
H21.52702.1851
H31.52702.1851

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 91.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.267      
2 H -0.133      
3 H -0.133      


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 -0.267 0.267
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.028 0.000 0.000
y 0.000 -16.179 0.000
z 0.000 0.000 -18.262
Traceless
 xyz
x 5.193 0.000 0.000
y 0.000 -1.034 0.000
z 0.000 0.000 -4.159
Polar
3z2-r2-8.318
x2-y24.151
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.020 0.000 0.000
y 0.000 4.911 0.000
z 0.000 0.000 4.485


<r2> (average value of r2) Å2
<r2> 14.053
(<r2>)1/2 3.749

State 2 (3B1)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-290.597956
Energy at 298.15K-290.598551
HF Energy-290.597956
Nuclear repulsion energy10.177131
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 mPW1PW91/6-311G**
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 2191 2097 11.58      
2 A1 884 846 72.98      
3 B2 2258 2160 75.83      

Unscaled Zero Point Vibrational Energy (zpe) 2666.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2551.1 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 mPW1PW91/6-311G**
ABC
15.66384 5.11166 3.85397

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.279 -0.662
H3 0.000 -1.279 -0.662

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.48611.4861
H21.48612.5582
H31.48612.5582

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.120      
2 H -0.060      
3 H -0.060      


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 0.146 0.146
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.413 0.000 0.000
y 0.000 -14.866 0.000
z 0.000 0.000 -14.815
Traceless
 xyz
x -1.572 0.000 0.000
y 0.000 0.748 0.000
z 0.000 0.000 0.825
Polar
3z2-r21.649
x2-y2-1.547
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.545 0.000 0.000
y 0.000 4.393 0.000
z 0.000 0.000 2.813


<r2> (average value of r2) Å2
<r2> 13.871
(<r2>)1/2 3.724