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S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -25.259679 |
Energy at 298.15K | -25.258452 |
HF Energy | -25.131407 |
Nuclear repulsion energy | 2.155633 |
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(T)=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.205 |
H2 |
0.000 |
0.000 |
-1.023 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -25.211689 |
Energy at 298.15K | -25.210462 |
HF Energy | -25.118085 |
Nuclear repulsion energy | 2.226104 |
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(T)=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.198 |
H2 |
0.000 |
0.000 |
-0.990 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability