Jump to
S2C1
Energy calculated at HSEh1PBE/6-31+G**
| hartrees |
Energy at 0K | -290.478812 |
Energy at 298.15K | |
HF Energy | -290.478812 |
Nuclear repulsion energy | 9.927775 |
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 HSEh1PBE/6-31+G**
Geometric Data calculated at HSEh1PBE/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.134 |
H2 |
0.000 |
1.093 |
-0.937 |
H3 |
0.000 |
-1.093 |
-0.937 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5298 | 1.5298 |
H2 | 1.5298 | | 2.1856 | H3 | 1.5298 | 2.1856 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.179 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.243 |
|
|
|
2 |
H |
-0.121 |
|
|
|
3 |
H |
-0.121 |
|
|
|
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 |
-0.377 |
0.377 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.155 |
0.000 |
0.000 |
y |
0.000 |
-16.294 |
0.000 |
z |
0.000 |
0.000 |
-18.405 |
|
Traceless |
| x | y | z |
x |
5.194 |
0.000 |
0.000 |
y |
0.000 |
-1.014 |
0.000 |
z |
0.000 |
0.000 |
-4.181 |
|
Polar |
3z2-r2 | -8.361 |
x2-y2 | 4.138 |
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 |
3.061 |
0.000 |
0.000 |
y |
0.000 |
4.641 |
0.000 |
z |
0.000 |
0.000 |
4.588 |
<r2> (average value of r
2) Å
2
<r2> |
14.149 |
(<r2>)1/2 |
3.761 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31+G**
| hartrees |
Energy at 0K | -290.455252 |
Energy at 298.15K | |
HF Energy | -290.455252 |
Nuclear repulsion energy | 10.159124 |
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 HSEh1PBE/6-31+G**
Geometric Data calculated at HSEh1PBE/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.281 |
-0.664 |
H3 |
0.000 |
-1.281 |
-0.664 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4888 | 1.4888 |
H2 | 1.4888 | | 2.5613 | H3 | 1.4888 | 2.5613 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.088 |
|
|
|
2 |
H |
-0.044 |
|
|
|
3 |
H |
-0.044 |
|
|
|
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 |
0.075 |
0.075 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.596 |
0.000 |
0.000 |
y |
0.000 |
-14.916 |
0.000 |
z |
0.000 |
0.000 |
-14.917 |
|
Traceless |
| x | y | z |
x |
-1.679 |
0.000 |
0.000 |
y |
0.000 |
0.841 |
0.000 |
z |
0.000 |
0.000 |
0.839 |
|
Polar |
3z2-r2 | 1.677 |
x2-y2 | -1.680 |
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 |
3.657 |
0.000 |
0.000 |
y |
0.000 |
4.159 |
0.000 |
z |
0.000 |
0.000 |
2.948 |
<r2> (average value of r
2) Å
2
<r2> |
13.955 |
(<r2>)1/2 |
3.736 |