Jump to
S2C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -25.217902 |
Energy at 298.15K | -25.216675 |
HF Energy | -25.126261 |
Nuclear repulsion energy | 2.110032 |
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 QCISD(T)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.209 |
H2 |
0.000 |
0.000 |
-1.044 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -25.169795 |
Energy at 298.15K | -25.168569 |
HF Energy | -25.112107 |
Nuclear repulsion energy | 2.185634 |
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 QCISD(T)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.202 |
H2 |
0.000 |
0.000 |
-1.008 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability