All results from a given calculation for Si2H6 (disilane)
using model chemistry: MP4=FULL/aug-cc-pV(T+d)Z
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D3D |
1A1g |
Energy calculated at MP4=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -581.937337 |
Energy at 298.15K | |
HF Energy | -581.376497 |
Nuclear repulsion energy | 91.237118 |
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 MP4=FULL/aug-cc-pV(T+d)Z
Geometric Data calculated at MP4=FULL/aug-cc-pV(T+d)Z
Point Group is D3d
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
1.165 |
Si2 |
0.000 |
0.000 |
-1.165 |
H3 |
0.000 |
1.386 |
1.675 |
H4 |
-1.201 |
-0.693 |
1.675 |
H5 |
1.201 |
-0.693 |
1.675 |
H6 |
0.000 |
-1.386 |
-1.675 |
H7 |
-1.201 |
0.693 |
-1.675 |
H8 |
1.201 |
0.693 |
-1.675 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 | | 2.3295 | 1.4774 | 1.4774 | 1.4774 | 3.1605 | 3.1605 | 3.1605 |
Si2 | 2.3295 | | 3.1605 | 3.1605 | 3.1605 | 1.4774 | 1.4774 | 1.4774 | H3 | 1.4774 | 3.1605 | | 2.4012 | 2.4012 | 4.3492 | 3.6263 | 3.6263 | H4 | 1.4774 | 3.1605 | 2.4012 | | 2.4012 | 3.6263 | 3.6263 | 4.3492 | H5 | 1.4774 | 3.1605 | 2.4012 | 2.4012 | | 3.6263 | 4.3492 | 3.6263 | H6 | 3.1605 | 1.4774 | 4.3492 | 3.6263 | 3.6263 | | 2.4012 | 2.4012 | H7 | 3.1605 | 1.4774 | 3.6263 | 3.6263 | 4.3492 | 2.4012 | | 2.4012 | H8 | 3.1605 | 1.4774 | 3.6263 | 4.3492 | 3.6263 | 2.4012 | 2.4012 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
Si2 |
H6 |
110.220 |
|
Si1 |
Si2 |
H7 |
110.220 |
Si1 |
Si2 |
H8 |
110.220 |
|
Si2 |
Si1 |
H3 |
110.220 |
Si2 |
Si1 |
H4 |
110.220 |
|
Si2 |
Si1 |
H5 |
110.220 |
H3 |
Si1 |
H4 |
108.712 |
|
H3 |
Si1 |
H5 |
108.712 |
H4 |
Si1 |
H5 |
108.712 |
|
H6 |
Si2 |
H7 |
108.712 |
H6 |
Si2 |
H8 |
108.712 |
|
H7 |
Si2 |
H8 |
108.712 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability