Jump to
S2C1
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -25.231912 |
Energy at 298.15K | -25.230685 |
HF Energy | -25.131350 |
Nuclear repulsion energy | 2.167028 |
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=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.203 |
H2 |
0.000 |
0.000 |
-1.017 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -25.194570 |
Energy at 298.15K | -25.193344 |
HF Energy | -25.118110 |
Nuclear repulsion energy | 2.244222 |
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=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.196 |
H2 |
0.000 |
0.000 |
-0.982 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability