Jump to
S2C1
Energy calculated at MP2/cc-pVQZ
| | hartrees |
| Energy at 0K | -25.209462 |
| Energy at 298.15K | -25.208235 |
| HF Energy | -25.131343 |
| Nuclear repulsion energy | 2.160345 |
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 MP2/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.000 |
0.000 |
0.204 |
| H2 |
0.000 |
0.000 |
-1.021 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVQZ
| | hartrees |
| Energy at 0K | -25.171848 |
| Energy at 298.15K | -25.170621 |
| HF Energy | -25.118103 |
| Nuclear repulsion energy | 2.238348 |
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 MP2/cc-pVQZ
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 |
-0.985 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability