Jump to
S2C1
Energy calculated at PBE1PBE/TZVP
| hartrees |
Energy at 0K | -290.481776 |
Energy at 298.15K | -290.482397 |
HF Energy | -290.481776 |
Nuclear repulsion energy | 9.908972 |
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 PBE1PBE/TZVP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.134 |
H2 |
0.000 |
1.095 |
-0.938 |
H3 |
0.000 |
-1.095 |
-0.938 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.5327 | 1.5327 |
H2 | 1.5327 | | 2.1907 | H3 | 1.5327 | 2.1907 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
91.234 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.194 |
|
|
|
2 |
H |
-0.097 |
|
|
|
3 |
H |
-0.097 |
|
|
|
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 |
-0.263 |
0.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.193 |
0.000 |
0.000 |
y |
0.000 |
-16.206 |
0.000 |
z |
0.000 |
0.000 |
-18.196 |
|
Traceless |
| x | y | z |
x |
5.008 |
0.000 |
0.000 |
y |
0.000 |
-1.012 |
0.000 |
z |
0.000 |
0.000 |
-3.996 |
|
Polar |
3z2-r2 | -7.993 |
x2-y2 | 4.013 |
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 |
3.128 |
0.000 |
0.000 |
y |
0.000 |
4.997 |
0.000 |
z |
0.000 |
0.000 |
4.578 |
<r2> (average value of r
2) Å
2
<r2> |
14.111 |
(<r2>)1/2 |
3.757 |
Jump to
S1C1
Energy calculated at PBE1PBE/TZVP
| hartrees |
Energy at 0K | -290.458380 |
Energy at 298.15K | -290.458973 |
HF Energy | -290.458380 |
Nuclear repulsion energy | 10.140145 |
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 PBE1PBE/TZVP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.095 |
H2 |
0.000 |
1.285 |
-0.663 |
H3 |
0.000 |
-1.285 |
-0.663 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Si1 | | 1.4915 | 1.4915 |
H2 | 1.4915 | | 2.5692 | H3 | 1.4915 | 2.5692 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.053 |
|
|
|
2 |
H |
-0.026 |
|
|
|
3 |
H |
-0.026 |
|
|
|
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 |
0.074 |
0.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.522 |
0.000 |
0.000 |
y |
0.000 |
-14.806 |
0.000 |
z |
0.000 |
0.000 |
-14.875 |
|
Traceless |
| x | y | z |
x |
-1.681 |
0.000 |
0.000 |
y |
0.000 |
0.892 |
0.000 |
z |
0.000 |
0.000 |
0.789 |
|
Polar |
3z2-r2 | 1.578 |
x2-y2 | -1.716 |
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 |
2.924 |
0.000 |
0.000 |
y |
0.000 |
4.535 |
0.000 |
z |
0.000 |
0.000 |
2.999 |
<r2> (average value of r
2) Å
2
<r2> |
13.925 |
(<r2>)1/2 |
3.732 |