Jump to
S2C1
Energy calculated at PBEPBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -290.461327 |
Energy at 298.15K | -290.461941 |
HF Energy | -290.461327 |
Nuclear repulsion energy | 9.854900 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBEPBE/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.136 |
H2 |
0.000 |
1.096 |
-0.949 |
H3 |
0.000 |
-1.096 |
-0.949 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5413 | 1.5413 |
H2 | 1.5413 | | 2.1911 | H3 | 1.5413 | 2.1911 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
90.599 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.260 |
|
|
|
2 |
H |
-0.130 |
|
|
|
3 |
H |
-0.130 |
|
|
|
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 |
-0.096 |
0.096 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.562 |
0.000 |
0.000 |
y |
0.000 |
-16.296 |
0.000 |
z |
0.000 |
0.000 |
-18.129 |
|
Traceless |
| x | y | z |
x |
4.651 |
0.000 |
0.000 |
y |
0.000 |
-0.951 |
0.000 |
z |
0.000 |
0.000 |
-3.700 |
|
Polar |
3z2-r2 | -7.399 |
x2-y2 | 3.735 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.724 |
0.000 |
0.000 |
y |
0.000 |
5.843 |
0.000 |
z |
0.000 |
0.000 |
6.219 |
<r2> (average value of r
2) Å
2
<r2> |
14.240 |
(<r2>)1/2 |
3.774 |
Jump to
S1C1
Energy calculated at PBEPBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -290.435480 |
Energy at 298.15K | -290.436064 |
HF Energy | -290.435480 |
Nuclear repulsion energy | 10.083680 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBEPBE/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.292 |
-0.666 |
H3 |
0.000 |
-1.292 |
-0.666 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4999 | 1.4999 |
H2 | 1.4999 | | 2.5844 | H3 | 1.4999 | 2.5844 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.220 |
|
|
|
2 |
H |
-0.110 |
|
|
|
3 |
H |
-0.110 |
|
|
|
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 |
0.025 |
0.025 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.780 |
0.000 |
0.000 |
y |
0.000 |
-14.905 |
0.000 |
z |
0.000 |
0.000 |
-15.075 |
|
Traceless |
| x | y | z |
x |
-1.791 |
0.000 |
0.000 |
y |
0.000 |
1.023 |
0.000 |
z |
0.000 |
0.000 |
0.768 |
|
Polar |
3z2-r2 | 1.535 |
x2-y2 | -1.876 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.270 |
0.000 |
0.000 |
y |
0.000 |
5.982 |
0.000 |
z |
0.000 |
0.000 |
5.377 |
<r2> (average value of r
2) Å
2
<r2> |
14.089 |
(<r2>)1/2 |
3.754 |