Jump to
S2C1
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -289.101398 |
Energy at 298.15K | -289.102025 |
HF Energy | -289.101398 |
Nuclear repulsion energy | 10.024853 |
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 M06-2X/3-21G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.132 |
H2 |
0.000 |
1.086 |
-0.924 |
H3 |
0.000 |
-1.086 |
-0.924 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5148 | 1.5148 |
H2 | 1.5148 | | 2.1723 | H3 | 1.5148 | 2.1723 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.619 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.165 |
|
|
|
2 |
H |
-0.083 |
|
|
|
3 |
H |
-0.083 |
|
|
|
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 |
-0.527 |
0.527 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.041 |
0.000 |
0.000 |
y |
0.000 |
-15.949 |
0.000 |
z |
0.000 |
0.000 |
-17.992 |
|
Traceless |
| x | y | z |
x |
4.930 |
0.000 |
0.000 |
y |
0.000 |
-0.933 |
0.000 |
z |
0.000 |
0.000 |
-3.997 |
|
Polar |
3z2-r2 | -7.994 |
x2-y2 | 3.908 |
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 |
3.131 |
0.000 |
0.000 |
y |
0.000 |
4.201 |
0.000 |
z |
0.000 |
0.000 |
3.392 |
<r2> (average value of r
2) Å
2
<r2> |
13.884 |
(<r2>)1/2 |
3.726 |
Jump to
S1C1
Energy calculated at M06-2X/3-21G*
| hartrees |
Energy at 0K | -289.073100 |
Energy at 298.15K | -289.073700 |
HF Energy | -289.073100 |
Nuclear repulsion energy | 10.236590 |
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 M06-2X/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 |
1.267 |
-0.666 |
H3 |
0.000 |
-1.267 |
-0.666 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4776 | 1.4776 |
H2 | 1.4776 | | 2.5336 | H3 | 1.4776 | 2.5336 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.004 |
|
|
|
2 |
H |
-0.002 |
|
|
|
3 |
H |
-0.002 |
|
|
|
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 |
0.054 |
0.054 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.266 |
0.000 |
0.000 |
y |
0.000 |
-14.883 |
0.000 |
z |
0.000 |
0.000 |
-14.735 |
|
Traceless |
| x | y | z |
x |
-1.457 |
0.000 |
0.000 |
y |
0.000 |
0.618 |
0.000 |
z |
0.000 |
0.000 |
0.839 |
|
Polar |
3z2-r2 | 1.679 |
x2-y2 | -1.384 |
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 |
2.589 |
0.000 |
0.000 |
y |
0.000 |
3.631 |
0.000 |
z |
0.000 |
0.000 |
2.404 |
<r2> (average value of r
2) Å
2
<r2> |
13.775 |
(<r2>)1/2 |
3.711 |