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

using model chemistry: M06-2X/3-21G*

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 M06-2X/3-21G*
 hartrees
Energy at 0K-289.101398
Energy at 298.15K-289.102025
HF Energy-289.101398
Nuclear repulsion energy10.024853
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 M06-2X/3-21G*
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 2078 1968 205.53      
2 A1 1047 991 103.55      
3 B2 2079 1969 272.22      

Unscaled Zero Point Vibrational Energy (zpe) 2601.9 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2464.5 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 M06-2X/3-21G*
ABC
8.04158 7.08897 3.76765

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.132
H2 0.000 1.086 -0.924
H3 0.000 -1.086 -0.924

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.51481.5148
H21.51482.1723
H31.51482.1723

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 91.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.165      
2 H -0.083      
3 H -0.083      


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 -0.527 0.527
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.041 0.000 0.000
y 0.000 -15.949 0.000
z 0.000 0.000 -17.992
Traceless
 xyz
x 4.930 0.000 0.000
y 0.000 -0.933 0.000
z 0.000 0.000 -3.997
Polar
3z2-r2-7.994
x2-y23.908
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.131 0.000 0.000
y 0.000 4.201 0.000
z 0.000 0.000 3.392


<r2> (average value of r2) Å2
<r2> 13.884
(<r2>)1/2 3.726

State 2 (3B1)

Jump to S1C1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-289.073100
Energy at 298.15K-289.073700
HF Energy-289.073100
Nuclear repulsion energy10.236590
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 M06-2X/3-21G*
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 2237 2119 13.47      
2 A1 907 859 81.63      
3 B2 2295 2174 72.29      

Unscaled Zero Point Vibrational Energy (zpe) 2719.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2576.0 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 M06-2X/3-21G*
ABC
15.49738 5.21162 3.90006

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.095
H2 0.000 1.267 -0.666
H3 0.000 -1.267 -0.666

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47761.4776
H21.47762.5336
H31.47762.5336

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.004      
2 H -0.002      
3 H -0.002      


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 0.054 0.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.266 0.000 0.000
y 0.000 -14.883 0.000
z 0.000 0.000 -14.735
Traceless
 xyz
x -1.457 0.000 0.000
y 0.000 0.618 0.000
z 0.000 0.000 0.839
Polar
3z2-r21.679
x2-y2-1.384
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.589 0.000 0.000
y 0.000 3.631 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 13.775
(<r2>)1/2 3.711