Jump to
S1C2
Energy calculated at LSDA/6-311G**
| hartrees |
Energy at 0K | -90.094030 |
Energy at 298.15K | -90.093496 |
HF Energy | -90.094030 |
Nuclear repulsion energy | 17.656192 |
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 LSDA/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.022 |
-0.353 |
0.000 |
Be2 |
0.022 |
1.023 |
0.000 |
H3 |
-0.259 |
-1.267 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3754 | 0.9564 |
Be2 | 1.3754 | | 2.3067 | H3 | 0.9564 | 2.3067 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
162.922 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.470 |
|
|
|
2 |
Be |
0.190 |
|
|
|
3 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.545 |
-1.517 |
0.000 |
1.612 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.068 |
0.837 |
0.000 |
y |
0.837 |
-11.208 |
0.000 |
z |
0.000 |
0.000 |
-12.268 |
|
Traceless |
| x | y | z |
x |
-0.330 |
0.837 |
0.000 |
y |
0.837 |
0.960 |
0.000 |
z |
0.000 |
0.000 |
-0.631 |
|
Polar |
3z2-r2 | -1.261 |
x2-y2 | -0.860 |
xy | 0.837 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.567 |
0.092 |
0.000 |
y |
0.092 |
4.351 |
0.000 |
z |
0.000 |
0.000 |
4.515 |
<r2> (average value of r
2) Å
2
<r2> |
14.257 |
(<r2>)1/2 |
3.776 |
Jump to
S1C1
Energy calculated at LSDA/6-311G**
| hartrees |
Energy at 0K | -90.094018 |
Energy at 298.15K | |
HF Energy | -90.094018 |
Nuclear repulsion energy | 17.687751 |
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 LSDA/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.348 |
Be2 |
0.000 |
0.000 |
-1.023 |
H3 |
0.000 |
0.000 |
1.304 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3714 | 0.9555 |
Be2 | 1.3714 | | 2.3269 | H3 | 0.9555 | 2.3269 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.470 |
|
|
|
2 |
Be |
0.194 |
|
|
|
3 |
H |
0.276 |
|
|
|
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 |
1.642 |
1.642 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.262 |
0.000 |
0.000 |
y |
0.000 |
-12.262 |
0.000 |
z |
0.000 |
0.000 |
-10.970 |
|
Traceless |
| x | y | z |
x |
-0.646 |
0.000 |
0.000 |
y |
0.000 |
-0.646 |
0.000 |
z |
0.000 |
0.000 |
1.292 |
|
Polar |
3z2-r2 | 2.584 |
x2-y2 | 0.000 |
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 |
4.517 |
0.000 |
0.000 |
y |
0.000 |
4.517 |
0.000 |
z |
0.000 |
0.000 |
4.374 |
<r2> (average value of r
2) Å
2
<r2> |
14.247 |
(<r2>)1/2 |
3.775 |