Jump to
S2C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -290.621036 |
Energy at 298.15K | -290.621660 |
HF Energy | -290.621036 |
Nuclear repulsion energy | 9.945655 |
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 mPW1PW91/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.133 |
H2 |
0.000 |
1.093 |
-0.933 |
H3 |
0.000 |
-1.093 |
-0.933 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5270 | 1.5270 |
H2 | 1.5270 | | 2.1851 | H3 | 1.5270 | 2.1851 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.368 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.267 |
|
|
|
2 |
H |
-0.133 |
|
|
|
3 |
H |
-0.133 |
|
|
|
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 |
-0.267 |
0.267 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.028 |
0.000 |
0.000 |
y |
0.000 |
-16.179 |
0.000 |
z |
0.000 |
0.000 |
-18.262 |
|
Traceless |
| x | y | z |
x |
5.193 |
0.000 |
0.000 |
y |
0.000 |
-1.034 |
0.000 |
z |
0.000 |
0.000 |
-4.159 |
|
Polar |
3z2-r2 | -8.318 |
x2-y2 | 4.151 |
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 |
3.020 |
0.000 |
0.000 |
y |
0.000 |
4.911 |
0.000 |
z |
0.000 |
0.000 |
4.485 |
<r2> (average value of r
2) Å
2
<r2> |
14.053 |
(<r2>)1/2 |
3.749 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-311G**
| hartrees |
Energy at 0K | -290.597956 |
Energy at 298.15K | -290.598551 |
HF Energy | -290.597956 |
Nuclear repulsion energy | 10.177131 |
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 mPW1PW91/6-311G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.279 |
-0.662 |
H3 |
0.000 |
-1.279 |
-0.662 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4861 | 1.4861 |
H2 | 1.4861 | | 2.5582 | H3 | 1.4861 | 2.5582 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.120 |
|
|
|
2 |
H |
-0.060 |
|
|
|
3 |
H |
-0.060 |
|
|
|
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 |
0.146 |
0.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.413 |
0.000 |
0.000 |
y |
0.000 |
-14.866 |
0.000 |
z |
0.000 |
0.000 |
-14.815 |
|
Traceless |
| x | y | z |
x |
-1.572 |
0.000 |
0.000 |
y |
0.000 |
0.748 |
0.000 |
z |
0.000 |
0.000 |
0.825 |
|
Polar |
3z2-r2 | 1.649 |
x2-y2 | -1.547 |
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 |
2.545 |
0.000 |
0.000 |
y |
0.000 |
4.393 |
0.000 |
z |
0.000 |
0.000 |
2.813 |
<r2> (average value of r
2) Å
2
<r2> |
13.871 |
(<r2>)1/2 |
3.724 |