Jump to
S1C2
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -90.033795 |
Energy at 298.15K | -90.033411 |
HF Energy | -90.033795 |
Nuclear repulsion energy | 17.397017 |
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 B3PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.356 |
Be2 |
0.000 |
0.000 |
-1.042 |
H3 |
0.000 |
0.000 |
1.321 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3981 | 0.9646 |
Be2 | 1.3981 | | 2.3626 | H3 | 0.9646 | 2.3626 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.664 |
|
|
|
2 |
Be |
0.257 |
|
|
|
3 |
H |
0.407 |
|
|
|
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 |
2.040 |
2.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.817 |
0.000 |
0.000 |
y |
0.000 |
-11.817 |
0.000 |
z |
0.000 |
0.000 |
-11.174 |
|
Traceless |
| x | y | z |
x |
-0.321 |
0.000 |
0.000 |
y |
0.000 |
-0.321 |
0.000 |
z |
0.000 |
0.000 |
0.643 |
|
Polar |
3z2-r2 | 1.285 |
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 |
3.523 |
-0.000 |
-0.000 |
y |
-0.000 |
3.523 |
-0.001 |
z |
-0.000 |
-0.001 |
3.507 |
<r2> (average value of r
2) Å
2
<r2> |
14.348 |
(<r2>)1/2 |
3.788 |
Jump to
S1C1
Energy calculated at B3PW91/3-21G*
| hartrees |
Energy at 0K | -90.033795 |
Energy at 298.15K | -90.033411 |
HF Energy | -90.033795 |
Nuclear repulsion energy | 17.397017 |
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 B3PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.356 |
Be2 |
0.000 |
0.000 |
-1.042 |
H3 |
0.000 |
0.000 |
1.321 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3981 | 0.9646 |
Be2 | 1.3981 | | 2.3626 | H3 | 0.9646 | 2.3626 | |
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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.664 |
|
|
|
2 |
Be |
0.257 |
|
|
|
3 |
H |
0.407 |
|
|
|
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 |
2.040 |
2.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.817 |
0.000 |
0.000 |
y |
0.000 |
-11.817 |
0.000 |
z |
0.000 |
0.000 |
-11.174 |
|
Traceless |
| x | y | z |
x |
-0.321 |
0.000 |
0.000 |
y |
0.000 |
-0.321 |
0.000 |
z |
0.000 |
0.000 |
0.643 |
|
Polar |
3z2-r2 | 1.285 |
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 |
3.524 |
0.000 |
0.000 |
y |
0.000 |
3.524 |
0.000 |
z |
0.000 |
0.000 |
3.506 |
<r2> (average value of r
2) Å
2
<r2> |
14.348 |
(<r2>)1/2 |
3.788 |