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

using model chemistry: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-290.003734
Energy at 298.15K-290.004372
HF Energy-290.003734
Nuclear repulsion energy10.057075
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 HF/6-31+G**
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 2197 1987 347.70      
2 A1 1121 1014 141.51      
3 B2 2187 1978 402.41      

Unscaled Zero Point Vibrational Energy (zpe) 2752.8 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 2489.0 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 HF/6-31+G**
ABC
8.39493 6.91060 3.79040

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

Point Group is C2v

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.395      
2 H -0.198      
3 H -0.198      


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 -0.462 0.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.045 0.000 0.000
y 0.000 -16.521 -0.023
z 0.000 -0.023 -19.087
Traceless
 xyz
x 5.759 0.000 0.000
y 0.000 -0.955 -0.023
z 0.000 -0.023 -4.804
Polar
3z2-r2-9.607
x2-y24.476
xy0.000
xz0.000
yz-0.023


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.221 0.000 0.000
y 0.000 4.650 0.035
z 0.000 0.035 4.184


<r2> (average value of r2) Å2
<r2> 14.211
(<r2>)1/2 3.770

State 2 (3B1)

Jump to S1C1
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-289.996556
Energy at 298.15K-289.997169
HF Energy-289.996556
Nuclear repulsion energy10.281776
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 HF/6-31+G**
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 2349 2124 37.70      
2 A1 965 873 128.06      
3 B2 2392 2163 146.53      

Unscaled Zero Point Vibrational Energy (zpe) 2853.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 2579.7 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 HF/6-31+G**
ABC
15.69105 5.25109 3.93442

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.094
H2 0.000 1.262 -0.661
H3 0.000 -1.262 -0.661

Atom - Atom Distances (Å)
  Si1 H2 H3
Si11.47111.4711
H21.47112.5240
H31.47112.5240

picture of silicon dihydride state 2 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.227      
2 H -0.114      
3 H -0.114      


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 0.358 0.358
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.520 0.000 0.000
y 0.000 -15.466 0.000
z 0.000 0.000 -15.012
Traceless
 xyz
x -1.281 0.000 0.000
y 0.000 0.300 0.000
z 0.000 0.000 0.981
Polar
3z2-r21.963
x2-y2-1.054
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.411 0.000 0.000
y 0.000 3.972 0.000
z 0.000 0.000 2.638


<r2> (average value of r2) Å2
<r2> 13.970
(<r2>)1/2 3.738