Jump to
S2C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -62.061655 |
Energy at 298.15K | -62.059166 |
HF Energy | -61.967550 |
Nuclear repulsion energy | 10.072421 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.860 |
C2 |
0.000 |
0.000 |
0.716 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -62.026539 |
Energy at 298.15K | -62.024099 |
Nuclear repulsion energy | 11.294135 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.767 |
C2 |
0.000 |
0.000 |
0.639 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability