Jump to
S2C1
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -290.580318 |
Energy at 298.15K | -290.580942 |
Nuclear repulsion energy | 9.930286 |
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 B3PW91/6-311G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.134 |
H2 |
0.000 |
1.094 |
-0.935 |
H3 |
0.000 |
-1.094 |
-0.935 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5294 | 1.5294 |
H2 | 1.5294 | | 2.1876 | H3 | 1.5294 | 2.1876 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.321 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.176 |
|
|
|
2 |
H |
-0.088 |
|
|
|
3 |
H |
-0.088 |
|
|
|
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 |
-0.242 |
0.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.054 |
0.000 |
0.000 |
y |
0.000 |
-16.193 |
0.000 |
z |
0.000 |
0.000 |
-18.264 |
|
Traceless |
| x | y | z |
x |
5.174 |
0.000 |
0.000 |
y |
0.000 |
-1.034 |
0.000 |
z |
0.000 |
0.000 |
-4.141 |
|
Polar |
3z2-r2 | -8.281 |
x2-y2 | 4.139 |
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> |
14.076 |
(<r2>)1/2 |
3.752 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -290.555268 |
Energy at 298.15K | -290.555862 |
HF Energy | -290.555268 |
Nuclear repulsion energy | 10.161034 |
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 B3PW91/6-311G*
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 |
-0.667 |
H3 |
0.000 |
-1.279 |
-0.667 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4885 | 1.4885 |
H2 | 1.4885 | | 2.5574 | H3 | 1.4885 | 2.5574 | |
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.032 |
|
|
|
2 |
H |
-0.016 |
|
|
|
3 |
H |
-0.016 |
|
|
|
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 |
0.145 |
0.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.461 |
0.000 |
0.000 |
y |
0.000 |
-14.888 |
0.000 |
z |
0.000 |
0.000 |
-14.827 |
|
Traceless |
| x | y | z |
x |
-1.603 |
0.000 |
0.000 |
y |
0.000 |
0.756 |
0.000 |
z |
0.000 |
0.000 |
0.847 |
|
Polar |
3z2-r2 | 1.695 |
x2-y2 | -1.573 |
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 |
2.480 |
0.000 |
0.000 |
y |
0.000 |
4.339 |
0.000 |
z |
0.000 |
0.000 |
2.767 |
<r2> (average value of r
2) Å
2
<r2> |
13.900 |
(<r2>)1/2 |
3.728 |