Jump to
S2C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.280602 |
Energy at 298.15K | -25.279375 |
HF Energy | -25.280602 |
Nuclear repulsion energy | 2.138607 |
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 mPW1PW91/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.206 |
H2 |
0.000 |
0.000 |
-1.031 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.024 |
|
|
|
2 |
H |
-0.024 |
|
|
|
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 |
-1.572 |
1.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.741 |
0.000 |
0.000 |
y |
0.000 |
-6.741 |
0.000 |
z |
0.000 |
0.000 |
-10.406 |
|
Traceless |
| x | y | z |
x |
1.832 |
0.000 |
0.000 |
y |
0.000 |
1.832 |
0.000 |
z |
0.000 |
0.000 |
-3.664 |
|
Polar |
3z2-r2 | -7.328 |
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 |
3.353 |
0.000 |
0.000 |
y |
0.000 |
3.353 |
0.000 |
z |
0.000 |
0.000 |
3.600 |
<r2> (average value of r
2) Å
2
<r2> |
6.249 |
(<r2>)1/2 |
2.500 |
Jump to
S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.248019 |
Energy at 298.15K | -25.246792 |
HF Energy | -25.248019 |
Nuclear repulsion energy | 2.222023 |
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 mPW1PW91/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.198 |
H2 |
0.000 |
0.000 |
-0.992 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.064 |
|
|
|
2 |
H |
0.064 |
|
|
|
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 |
-0.199 |
0.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.079 |
0.000 |
0.000 |
y |
0.000 |
-9.464 |
0.000 |
z |
0.000 |
0.000 |
-7.467 |
|
Traceless |
| x | y | z |
x |
2.386 |
0.000 |
0.000 |
y |
0.000 |
-2.690 |
0.000 |
z |
0.000 |
0.000 |
0.304 |
|
Polar |
3z2-r2 | 0.608 |
x2-y2 | 3.384 |
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 |
2.769 |
0.000 |
0.000 |
y |
0.000 |
3.532 |
0.000 |
z |
0.000 |
0.000 |
2.980 |
<r2> (average value of r
2) Å
2
<r2> |
5.972 |
(<r2>)1/2 |
2.444 |