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All results from a given calculation for Si2H6 (disilane)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-580.829058
Energy at 298.15K-580.834728
HF Energy-580.829058
Nuclear repulsion energy90.907437
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 SVWN/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 A1g 2172 2140 0.00      
2 A1g 856 843 0.00      
3 A1g 437 430 0.00      
4 A1u 145 143 0.00      
5 A2u 2167 2135 102.13      
6 A2u 786 774 396.31      
7 Eg 2185 2152 0.00      
7 Eg 2185 2152 0.00      
8 Eg 893 879 0.00      
8 Eg 893 879 0.00      
9 Eg 602 593 0.00      
9 Eg 602 593 0.00      
10 Eu 2195 2162 166.36      
10 Eu 2195 2162 166.40      
11 Eu 905 892 54.06      
11 Eu 905 892 54.05      
12 Eu 348 343 16.15      
12 Eu 348 343 16.15      

Unscaled Zero Point Vibrational Energy (zpe) 10408.6 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 10253.5 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 SVWN/6-31+G**
ABC
1.41594 0.17116 0.17116

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.161
Si2 0.000 0.000 -1.161
H3 0.000 1.403 1.685
H4 -1.215 -0.702 1.685
H5 1.215 -0.702 1.685
H6 0.000 -1.403 -1.685
H7 -1.215 0.702 -1.685
H8 1.215 0.702 -1.685

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.32121.49791.49791.49793.17273.17273.1727
Si22.32123.17273.17273.17271.49791.49791.4979
H31.49793.17272.43032.43034.38533.65033.6503
H41.49793.17272.43032.43033.65033.65034.3853
H51.49793.17272.43032.43033.65034.38533.6503
H63.17271.49794.38533.65033.65032.43032.4303
H73.17271.49793.65033.65034.38532.43032.4303
H83.17271.49793.65034.38533.65032.43032.4303

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.489 Si1 Si2 H7 110.489
Si1 Si2 H8 110.489 Si2 Si1 H3 110.489
Si2 Si1 H4 110.489 Si2 Si1 H5 110.489
H3 Si1 H4 108.434 H3 Si1 H5 108.434
H4 Si1 H5 108.434 H6 Si2 H7 108.434
H6 Si2 H8 108.434 H7 Si2 H8 108.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.075      
2 Si 0.075      
3 H -0.025      
4 H -0.025      
5 H -0.025      
6 H -0.025      
7 H -0.025      
8 H -0.025      


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 -31.136 0.000 0.000
y 0.000 -31.136 0.000
z 0.000 0.000 -32.209
Traceless
 xyz
x 0.537 0.000 0.000
y 0.000 0.537 0.000
z 0.000 0.000 -1.074
Polar
3z2-r2-2.148
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 7.586 0.000 0.000
y 0.000 7.586 0.000
z 0.000 0.000 10.435


<r2> (average value of r2) Å2
<r2> 86.232
(<r2>)1/2 9.286