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All results from a given calculation for Si2H6 (disilane)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at HF/SDD
 hartrees
Energy at 0K-581.221501
Energy at 298.15K-581.227469
HF Energy-581.221501
Nuclear repulsion energy89.823353
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/SDD
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 2295 2067 0.00      
2 A1g 975 878 0.00      
3 A1g 407 367 0.00      
4 A1u 118 107 0.00      
5 A2u 2279 2052 171.37      
6 A2u 903 813 683.60      
7 Eg 2282 2054 0.00      
7 Eg 2282 2054 0.00      
8 Eg 1015 914 0.00      
8 Eg 1015 914 0.00      
9 Eg 676 608 0.00      
9 Eg 676 608 0.00      
10 Eu 2290 2062 252.47      
10 Eu 2290 2062 252.47      
11 Eu 1028 926 141.25      
11 Eu 1028 926 141.25      
12 Eu 416 375 34.88      
12 Eu 416 375 34.88      

Unscaled Zero Point Vibrational Energy (zpe) 11195.8 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 10080.7 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/SDD
ABC
1.43394 0.16378 0.16378

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D3d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 1.192
Si2 0.000 0.000 -1.192
H3 0.000 1.394 1.700
H4 -1.208 -0.697 1.700
H5 1.208 -0.697 1.700
H6 0.000 -1.394 -1.700
H7 -1.208 0.697 -1.700
H8 1.208 0.697 -1.700

Atom - Atom Distances (Å)
  Si1 Si2 H3 H4 H5 H6 H7 H8
Si12.38501.48401.48401.48403.21143.21143.2114
Si22.38503.21143.21143.21141.48401.48401.4840
H31.48403.21142.41502.41504.39803.67563.6756
H41.48403.21142.41502.41503.67563.67564.3980
H51.48403.21142.41502.41503.67564.39803.6756
H63.21141.48404.39803.67563.67562.41502.4150
H73.21141.48403.67563.67564.39802.41502.4150
H83.21141.48403.67564.39803.67562.41502.4150

picture of disilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 Si2 H6 110.017 Si1 Si2 H7 110.017
Si1 Si2 H8 110.017 Si2 Si1 H3 110.017
Si2 Si1 H4 110.017 Si2 Si1 H5 110.017
H3 Si1 H4 108.920 H3 Si1 H5 108.920
H4 Si1 H5 108.920 H6 Si2 H7 108.920
H6 Si2 H8 108.920 H7 Si2 H8 108.920
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.444      
2 Si 0.444      
3 H -0.148      
4 H -0.148      
5 H -0.148      
6 H -0.148      
7 H -0.148      
8 H -0.148      


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 -33.145 0.000 0.000
y 0.000 -33.145 0.000
z 0.000 0.000 -34.330
Traceless
 xyz
x 0.593 0.000 0.000
y 0.000 0.593 0.000
z 0.000 0.000 -1.186
Polar
3z2-r2-2.371
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 6.416 0.000 0.000
y 0.000 6.416 0.000
z 0.000 0.000 8.959


<r2> (average value of r2) Å2
<r2> 89.779
(<r2>)1/2 9.475