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All results from a given calculation for Si2H6 (disilane)

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-582.541167
Energy at 298.15K-582.546951
HF Energy-582.541167
Nuclear repulsion energy90.244544
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 B97D3/6-31G**
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 2178 2178 0.00      
2 A1g 906 906 0.00      
3 A1g 425 425 0.00      
4 A1u 135 135 0.00      
5 A2u 2169 2169 139.48      
6 A2u 836 836 476.69      
7 Eg 2183 2183 0.00      
7 Eg 2183 2183 0.00      
8 Eg 925 925 0.00      
8 Eg 925 925 0.00      
9 Eg 626 626 0.00      
9 Eg 626 626 0.00      
10 Eu 2194 2194 258.72      
10 Eu 2194 2194 258.66      
11 Eu 939 939 77.82      
11 Eu 939 939 77.81      
12 Eu 376 376 18.44      
12 Eu 376 376 18.45      

Unscaled Zero Point Vibrational Energy (zpe) 10566.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10566.2 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 B97D3/6-31G**
ABC
1.42206 0.16713 0.16713

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.177
Si2 0.000 0.000 -1.177
H3 0.000 1.400 1.699
H4 -1.213 -0.700 1.699
H5 1.213 -0.700 1.699
H6 0.000 -1.400 -1.699
H7 -1.213 0.700 -1.699
H8 1.213 0.700 -1.699

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.35341.49451.49451.49453.19883.19883.1988
Si22.35343.19883.19883.19881.49451.49451.4945
H31.49453.19882.42512.42514.40383.67593.6759
H41.49453.19882.42512.42513.67593.67594.4038
H51.49453.19882.42512.42513.67594.40383.6759
H63.19881.49454.40383.67593.67592.42512.4251
H73.19881.49453.67593.67594.40382.42512.4251
H83.19881.49453.67594.40383.67592.42512.4251

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.472 Si1 Si2 H7 110.472
Si1 Si2 H8 110.472 Si2 Si1 H3 110.472
Si2 Si1 H4 110.472 Si2 Si1 H5 110.472
H3 Si1 H4 108.452 H3 Si1 H5 108.452
H4 Si1 H5 108.452 H6 Si2 H7 108.452
H6 Si2 H8 108.452 H7 Si2 H8 108.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.206      
2 Si 0.206      
3 H -0.069      
4 H -0.069      
5 H -0.069      
6 H -0.069      
7 H -0.069      
8 H -0.069      


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 -30.781 0.000 0.000
y 0.000 -30.781 0.000
z 0.000 0.000 -31.818
Traceless
 xyz
x 0.519 0.000 0.000
y 0.000 0.519 0.000
z 0.000 0.000 -1.037
Polar
3z2-r2-2.074
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 6.600 0.000 0.000
y 0.000 6.599 -0.000
z 0.000 -0.000 9.528


<r2> (average value of r2) Å2
<r2> 87.300
(<r2>)1/2 9.343