Jump to
S2C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -25.207024 |
Energy at 298.15K | -25.205797 |
HF Energy | -25.126123 |
Nuclear repulsion energy | 2.125462 |
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 CISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.207 |
H2 |
0.000 |
0.000 |
-1.037 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/6-311G*
| hartrees |
Energy at 0K | -25.163611 |
Energy at 298.15K | -25.162384 |
HF Energy | -25.112590 |
Nuclear repulsion energy | 2.202200 |
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 CISD/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.200 |
H2 |
0.000 |
0.000 |
-1.001 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability