Jump to
S2C1
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -62.492578 |
Energy at 298.15K | -62.490095 |
HF Energy | -62.335795 |
Nuclear repulsion energy | 10.654575 |
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/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.813 |
C2 |
0.000 |
0.000 |
0.677 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVTZ
| hartrees |
Energy at 0K | -62.473533 |
Energy at 298.15K | -62.471094 |
Nuclear repulsion energy | 11.465543 |
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/cc-pVTZ
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