Jump to
S2C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -290.574991 |
Energy at 298.15K | -290.575609 |
HF Energy | -290.574991 |
Nuclear repulsion energy | 9.738047 |
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 mPW1PW91/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.136 |
H2 |
0.000 |
1.115 |
-0.955 |
H3 |
0.000 |
-1.115 |
-0.955 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5596 | 1.5596 |
H2 | 1.5596 | | 2.2291 | H3 | 1.5596 | 2.2291 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.228 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.321 |
|
|
|
2 |
H |
-0.161 |
|
|
|
3 |
H |
-0.161 |
|
|
|
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 |
-0.612 |
0.612 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.038 |
0.000 |
0.000 |
y |
0.000 |
-16.496 |
0.000 |
z |
0.000 |
0.000 |
-18.565 |
|
Traceless |
| x | y | z |
x |
5.493 |
0.000 |
0.000 |
y |
0.000 |
-1.195 |
0.000 |
z |
0.000 |
0.000 |
-4.298 |
|
Polar |
3z2-r2 | -8.595 |
x2-y2 | 4.458 |
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 |
3.107 |
0.000 |
0.000 |
y |
0.000 |
4.488 |
0.000 |
z |
0.000 |
0.000 |
3.909 |
<r2> (average value of r
2) Å
2
<r2> |
14.373 |
(<r2>)1/2 |
3.791 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31G
| hartrees |
Energy at 0K | -290.555612 |
Energy at 298.15K | -290.556195 |
HF Energy | -290.555612 |
Nuclear repulsion energy | 10.053887 |
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 mPW1PW91/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.296 |
-0.668 |
H3 |
0.000 |
-1.296 |
-0.668 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5043 | 1.5043 |
H2 | 1.5043 | | 2.5921 | H3 | 1.5043 | 2.5921 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.149 |
|
|
|
2 |
H |
-0.075 |
|
|
|
3 |
H |
-0.075 |
|
|
|
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 |
0.002 |
0.002 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.439 |
0.000 |
0.000 |
y |
0.000 |
-14.985 |
0.000 |
z |
0.000 |
0.000 |
-14.929 |
|
Traceless |
| x | y | z |
x |
-1.482 |
0.000 |
0.000 |
y |
0.000 |
0.699 |
0.000 |
z |
0.000 |
0.000 |
0.783 |
|
Polar |
3z2-r2 | 1.566 |
x2-y2 | -1.454 |
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 |
2.725 |
0.000 |
0.000 |
y |
0.000 |
3.887 |
0.000 |
z |
0.000 |
0.000 |
2.487 |
<r2> (average value of r
2) Å
2
<r2> |
14.030 |
(<r2>)1/2 |
3.746 |