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S2C1
S3C1
Energy calculated at CCSD/cc-pVQZ
| hartrees |
Energy at 0K | -49.286082 |
Energy at 298.15K | -49.283662 |
HF Energy | -49.094166 |
Nuclear repulsion energy | 8.280718 |
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 CCSD/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.799 |
B2 |
0.000 |
0.000 |
-0.799 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S3C1
Energy calculated at CCSD/cc-pVQZ
| hartrees |
Energy at 0K | -49.259862 |
Energy at 298.15K | -49.257428 |
HF Energy | -49.045287 |
Nuclear repulsion energy | 8.121796 |
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 CCSD/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.814 |
B2 |
0.000 |
0.000 |
-0.814 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at CCSD/cc-pVQZ
| hartrees |
Energy at 0K | -49.292499 |
Energy at 298.15K | -49.290106 |
HF Energy | -49.174680 |
Nuclear repulsion energy | 8.716454 |
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 CCSD/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.759 |
B2 |
0.000 |
0.000 |
-0.759 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability