return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for Si2H6 (disilane)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-580.874775
Energy at 298.15K-580.880437
Nuclear repulsion energy90.955282
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 LSDA/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 A1g 2161 2126 0.00      
2 A1g 857 843 0.00      
3 A1g 432 425 0.00      
4 A1u 145 142 0.00      
5 A2u 2156 2121 84.83      
6 A2u 787 774 406.83      
7 Eg 2171 2135 0.00      
7 Eg 2171 2135 0.00      
8 Eg 892 877 0.00      
8 Eg 892 877 0.00      
9 Eg 603 593 0.00      
9 Eg 603 593 0.00      
10 Eu 2180 2145 135.49      
10 Eu 2180 2145 135.53      
11 Eu 904 890 60.14      
11 Eu 904 890 60.15      
12 Eu 346 341 17.96      
12 Eu 346 341 17.97      

Unscaled Zero Point Vibrational Energy (zpe) 10365.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 10196.0 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 LSDA/6-311G*
ABC
1.41587 0.17138 0.17138

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

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.160
Si2 0.000 0.000 -1.160
H3 0.000 1.403 1.683
H4 -1.215 -0.702 1.683
H5 1.215 -0.702 1.683
H6 0.000 -1.403 -1.683
H7 -1.215 0.702 -1.683
H8 1.215 0.702 -1.683

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.32001.49731.49731.49733.17003.17003.1700
Si22.32003.17003.17003.17001.49731.49731.4973
H31.49733.17002.43042.43044.38173.64593.6459
H41.49733.17002.43042.43043.64593.64594.3817
H51.49733.17002.43042.43043.64594.38173.6459
H63.17001.49734.38173.64593.64592.43042.4304
H73.17001.49733.64593.64594.38172.43042.4304
H83.17001.49733.64594.38173.64592.43042.4304

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.425 Si1 Si2 H7 110.425
Si1 Si2 H8 110.425 Si2 Si1 H3 110.425
Si2 Si1 H4 110.425 Si2 Si1 H5 110.425
H3 Si1 H4 108.501 H3 Si1 H5 108.501
H4 Si1 H5 108.501 H6 Si2 H7 108.501
H6 Si2 H8 108.501 H7 Si2 H8 108.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.014      
2 Si 0.014      
3 H -0.005      
4 H -0.005      
5 H -0.005      
6 H -0.005      
7 H -0.005      
8 H -0.005      


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 -31.270 0.000 0.000
y 0.000 -31.270 0.000
z 0.000 0.000 -32.178
Traceless
 xyz
x 0.454 0.000 0.000
y 0.000 0.454 0.000
z 0.000 0.000 -0.908
Polar
3z2-r2-1.815
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 7.791 0.000 0.000
y 0.000 7.792 0.000
z 0.000 0.000 10.298


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000