Jump to
S2C1
Energy calculated at B2PLYP/cc-pVTZ
| hartrees |
Energy at 0K | -341.765346 |
Energy at 298.15K | -341.765695 |
HF Energy | -341.729239 |
Nuclear repulsion energy | 5.568169 |
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 B2PLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.336 |
P2 |
0.000 |
0.000 |
0.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.029 |
|
|
|
2 |
P |
-0.029 |
|
|
|
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 |
-0.469 |
0.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.259 |
0.000 |
0.000 |
y |
0.000 |
-14.259 |
0.000 |
z |
0.000 |
0.000 |
-13.982 |
|
Traceless |
| x | y | z |
x |
-0.138 |
0.000 |
0.000 |
y |
0.000 |
-0.138 |
0.000 |
z |
0.000 |
0.000 |
0.276 |
|
Polar |
3z2-r2 | 0.552 |
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 |
2.727 |
0.000 |
0.000 |
y |
0.000 |
2.727 |
0.000 |
z |
0.000 |
0.000 |
3.847 |
<r2> (average value of r
2) Å
2
<r2> |
10.753 |
(<r2>)1/2 |
3.279 |
Jump to
S1C1
Energy calculated at B2PLYP/cc-pVTZ
| hartrees |
Energy at 0K | -341.713086 |
Energy at 298.15K | -341.713435 |
HF Energy | -341.670934 |
Nuclear repulsion energy | 5.575036 |
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 B2PLYP/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
-1.335 |
P2 |
0.000 |
0.000 |
0.089 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.033 |
|
|
|
2 |
P |
-0.033 |
|
|
|
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 |
-0.509 |
0.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.122 |
0.000 |
0.000 |
y |
0.000 |
-18.073 |
0.000 |
z |
0.000 |
0.000 |
-14.147 |
|
Traceless |
| x | y | z |
x |
4.988 |
0.000 |
0.000 |
y |
0.000 |
-5.438 |
0.000 |
z |
0.000 |
0.000 |
0.450 |
|
Polar |
3z2-r2 | 0.900 |
x2-y2 | 6.951 |
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 |
2.516 |
0.000 |
0.000 |
y |
0.000 |
2.913 |
0.000 |
z |
0.000 |
0.000 |
3.801 |
<r2> (average value of r
2) Å
2
<r2> |
10.924 |
(<r2>)1/2 |
3.305 |