Jump to
S2C1
Energy calculated at mPW1PW91/3-21G
| hartrees |
Energy at 0K | -289.071074 |
Energy at 298.15K | -289.071695 |
HF Energy | -289.071074 |
Nuclear repulsion energy | 9.788669 |
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 mPW1PW91/3-21G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.135 |
H2 |
0.000 |
1.111 |
-0.948 |
H3 |
0.000 |
-1.111 |
-0.948 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5514 | 1.5514 |
H2 | 1.5514 | | 2.2213 | H3 | 1.5514 | 2.2213 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.432 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.302 |
|
|
|
2 |
H |
-0.151 |
|
|
|
3 |
H |
-0.151 |
|
|
|
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 |
-0.661 |
0.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.158 |
0.000 |
0.000 |
y |
0.000 |
-16.664 |
0.000 |
z |
0.000 |
0.000 |
-18.727 |
|
Traceless |
| x | y | z |
x |
5.538 |
0.000 |
0.000 |
y |
0.000 |
-1.221 |
0.000 |
z |
0.000 |
0.000 |
-4.316 |
|
Polar |
3z2-r2 | -8.632 |
x2-y2 | 4.506 |
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 |
3.255 |
0.000 |
0.000 |
y |
0.000 |
4.320 |
0.000 |
z |
0.000 |
0.000 |
3.580 |
<r2> (average value of r
2) Å
2
<r2> |
14.420 |
(<r2>)1/2 |
3.797 |
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G
| hartrees |
Energy at 0K | -289.053036 |
Energy at 298.15K | -289.053621 |
HF Energy | -289.053036 |
Nuclear repulsion energy | 10.091216 |
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 mPW1PW91/3-21G
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 |
-0.664 |
H3 |
0.000 |
-1.292 |
-0.664 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4987 | 1.4987 |
H2 | 1.4987 | | 2.5850 | H3 | 1.4987 | 2.5850 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.149 |
|
|
|
2 |
H |
-0.074 |
|
|
|
3 |
H |
-0.074 |
|
|
|
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 |
0.044 |
0.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.478 |
0.000 |
0.000 |
y |
0.000 |
-15.286 |
0.000 |
z |
0.000 |
0.000 |
-15.111 |
|
Traceless |
| x | y | z |
x |
-1.279 |
0.000 |
0.000 |
y |
0.000 |
0.508 |
0.000 |
z |
0.000 |
0.000 |
0.771 |
|
Polar |
3z2-r2 | 1.542 |
x2-y2 | -1.192 |
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 |
2.307 |
0.000 |
0.000 |
y |
0.000 |
3.764 |
0.000 |
z |
0.000 |
0.000 |
2.349 |
<r2> (average value of r
2) Å
2
<r2> |
14.108 |
(<r2>)1/2 |
3.756 |