Jump to
S2C1
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -51.863669 |
Energy at 298.15K | -51.861438 |
HF Energy | -51.863669 |
Nuclear repulsion energy | 7.649430 |
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 B3PW91/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.996 |
C2 |
0.000 |
0.000 |
0.664 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B3PW91/STO-3G
| hartrees |
Energy at 0K | -51.888241 |
Energy at 298.15K | -51.886030 |
HF Energy | -51.888241 |
Nuclear repulsion energy | 7.938284 |
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 B3PW91/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.960 |
C2 |
0.000 |
0.000 |
0.640 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability