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S2C1
Vibrational Frequencies calculated at ROHF/6-31G*
Geometric Data calculated at ROHF/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROHF/6-31G*
| hartrees |
Energy at 0K | -25.106076 |
Energy at 298.15K | -25.104850 |
HF Energy | -25.106076 |
Nuclear repulsion energy | 2.243101 |
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 ROHF/6-31G*
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 |
-0.983 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.012 |
|
|
|
2 |
H |
0.012 |
|
|
|
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 |
-0.023 |
0.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.637 |
0.000 |
0.000 |
y |
0.000 |
-5.680 |
0.000 |
z |
0.000 |
0.000 |
-7.314 |
|
Traceless |
| x | y | z |
x |
-2.140 |
0.000 |
0.000 |
y |
0.000 |
2.296 |
0.000 |
z |
0.000 |
0.000 |
-0.155 |
|
Polar |
3z2-r2 | -0.311 |
x2-y2 | -2.957 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
5.662 |
(<r2>)1/2 |
2.380 |