Jump to
S2C1
Energy calculated at MP3/TZVP
| hartrees |
Energy at 0K | -365.464459 |
Energy at 298.15K | -365.463628 |
HF Energy | -365.302154 |
Nuclear repulsion energy | 23.085140 |
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 MP3/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.289 |
P2 |
0.000 |
0.000 |
0.430 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/TZVP
| hartrees |
Energy at 0K | -365.441977 |
Energy at 298.15K | -365.441143 |
HF Energy | -365.226509 |
Nuclear repulsion energy | 23.754315 |
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 MP3/TZVP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.253 |
P2 |
0.000 |
0.000 |
0.418 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability