All results from a given calculation for SiH4 (Silane)
using model chemistry: QCISD(TQ)=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
TD |
1A1 |
Energy calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -291.506262 |
Energy at 298.15K | |
HF Energy | -291.260847 |
Nuclear repulsion energy | 21.320257 |
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 QCISD(TQ)=FULL/aug-cc-pVTZ
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
Point Group is Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.000 |
H2 |
0.855 |
0.855 |
0.855 |
H3 |
-0.855 |
-0.855 |
0.855 |
H4 |
-0.855 |
0.855 |
-0.855 |
H5 |
0.855 |
-0.855 |
-0.855 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
H4 |
H5 |
Si1 | | 1.4809 | 1.4809 | 1.4809 | 1.4809 |
H2 | 1.4809 | | 2.4184 | 2.4184 | 2.4184 | H3 | 1.4809 | 2.4184 | | 2.4184 | 2.4184 | H4 | 1.4809 | 2.4184 | 2.4184 | | 2.4184 | H5 | 1.4809 | 2.4184 | 2.4184 | 2.4184 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
109.471 |
|
H2 |
Si1 |
H4 |
109.471 |
H2 |
Si1 |
H5 |
109.471 |
|
H3 |
Si1 |
H4 |
109.471 |
H3 |
Si1 |
H5 |
109.471 |
|
H4 |
Si1 |
H5 |
109.471 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability