Jump to
S2C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -24.782280 |
Energy at 298.15K | -24.781054 |
HF Energy | -24.752788 |
Nuclear repulsion energy | 2.147636 |
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/STO-3G
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 |
-1.027 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -24.764010 |
Energy at 298.15K | -24.762784 |
HF Energy | -24.751353 |
Nuclear repulsion energy | 2.266090 |
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/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.195 |
H2 |
0.000 |
0.000 |
-0.973 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability