Jump to
S2C1
Energy calculated at MP2=FULL/6-311G*
| hartrees |
Energy at 0K | -62.499901 |
Energy at 298.15K | -62.497414 |
HF Energy | -62.329407 |
Nuclear repulsion energy | 10.629867 |
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/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.815 |
C2 |
0.000 |
0.000 |
0.679 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-311G*
| hartrees |
Energy at 0K | -62.479083 |
Energy at 298.15K | -62.476644 |
Nuclear repulsion energy | 11.466234 |
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/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.755 |
C2 |
0.000 |
0.000 |
0.629 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability