Jump to
S2C1
Energy calculated at HF/3-21G*
| hartrees |
Energy at 0K | -24.976803 |
Energy at 298.15K | -24.975576 |
HF Energy | -24.976803 |
Nuclear repulsion energy | 2.153021 |
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 HF/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.205 |
H2 |
0.000 |
0.000 |
-1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.127 |
|
|
|
2 |
H |
-0.127 |
|
|
|
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 |
-1.594 |
1.594 |
CHELPG |
0.000 |
0.000 |
-1.124 |
1.124 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.496 |
0.000 |
0.000 |
y |
0.000 |
-6.496 |
0.000 |
z |
0.000 |
0.000 |
-10.836 |
|
Traceless |
| x | y | z |
x |
2.170 |
0.000 |
0.000 |
y |
0.000 |
2.170 |
0.000 |
z |
0.000 |
0.000 |
-4.340 |
|
Polar |
3z2-r2 | -8.680 |
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 |
2.653 |
0.000 |
0.000 |
y |
0.000 |
2.653 |
0.000 |
z |
0.000 |
0.000 |
2.496 |
<r2> (average value of r
2) Å
2
<r2> |
6.220 |
(<r2>)1/2 |
2.494 |
Jump to
S1C1
Energy calculated at HF/3-21G*
| hartrees |
Energy at 0K | -24.966592 |
Energy at 298.15K | -24.965365 |
HF Energy | -24.966592 |
Nuclear repulsion energy | 2.237459 |
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 HF/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.197 |
H2 |
0.000 |
0.000 |
-0.985 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.003 |
|
|
|
2 |
H |
0.003 |
|
|
|
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 |
-0.053 |
0.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.094 |
0.000 |
0.000 |
y |
0.000 |
-6.033 |
0.000 |
z |
0.000 |
0.000 |
-7.709 |
|
Traceless |
| x | y | z |
x |
-2.223 |
0.000 |
0.000 |
y |
0.000 |
2.368 |
0.000 |
z |
0.000 |
0.000 |
-0.145 |
|
Polar |
3z2-r2 | -0.291 |
x2-y2 | -3.061 |
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 |
0.942 |
0.000 |
0.000 |
y |
0.000 |
1.524 |
0.000 |
z |
0.000 |
0.000 |
1.602 |
<r2> (average value of r
2) Å
2
<r2> |
5.919 |
(<r2>)1/2 |
2.433 |