Jump to
S2C1
Energy calculated at MP3/cc-pVTZ
| hartrees |
Energy at 0K | -365.509197 |
Energy at 298.15K | -365.508367 |
HF Energy | -365.314309 |
Nuclear repulsion energy | 23.147093 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.286 |
P2 |
0.000 |
0.000 |
0.429 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/cc-pVTZ
| hartrees |
Energy at 0K | -365.489090 |
Energy at 298.15K | -365.488255 |
HF Energy | -365.237473 |
Nuclear repulsion energy | 23.794565 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-1.251 |
P2 |
0.000 |
0.000 |
0.417 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability