Jump to
S2C1
Geometric Data calculated at ROHF/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.129 |
H2 |
0.000 |
1.104 |
-0.906 |
H3 |
0.000 |
-1.104 |
-0.906 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5132 | 1.5132 |
H2 | 1.5132 | | 2.2077 | H3 | 1.5132 | 2.2077 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
93.687 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.247 |
|
|
|
2 |
H |
-0.124 |
|
|
|
3 |
H |
-0.124 |
|
|
|
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 |
-0.360 |
0.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.389 |
0.000 |
0.000 |
y |
0.000 |
-16.302 |
0.000 |
z |
0.000 |
0.000 |
-18.790 |
|
Traceless |
| x | y | z |
x |
5.157 |
0.000 |
0.000 |
y |
0.000 |
-0.712 |
0.000 |
z |
0.000 |
0.000 |
-4.445 |
|
Polar |
3z2-r2 | -8.890 |
x2-y2 | 3.912 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
14.197 |
(<r2>)1/2 |
3.768 |
Jump to
S1C1
Energy calculated at ROHF/aug-cc-pVTZ
| hartrees |
Energy at 0K | -290.024092 |
Energy at 298.15K | -290.024704 |
HF Energy | -290.024092 |
Nuclear repulsion energy | 10.259295 |
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 ROHF/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 |
1.263 |
-0.666 |
H3 |
0.000 |
-1.263 |
-0.666 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4744 | 1.4744 |
H2 | 1.4744 | | 2.5260 | H3 | 1.4744 | 2.5260 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.184 |
|
|
|
2 |
H |
-0.092 |
|
|
|
3 |
H |
-0.092 |
|
|
|
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 |
0.068 |
0.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.691 |
0.000 |
0.000 |
y |
0.000 |
-15.181 |
0.000 |
z |
0.000 |
0.000 |
-15.122 |
|
Traceless |
| x | y | z |
x |
-1.539 |
0.000 |
0.000 |
y |
0.000 |
0.726 |
0.000 |
z |
0.000 |
0.000 |
0.813 |
|
Polar |
3z2-r2 | 1.626 |
x2-y2 | -1.510 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
13.987 |
(<r2>)1/2 |
3.740 |