Jump to
S2C1
Energy calculated at ROHF/aug-cc-pVDZ
| hartrees |
Energy at 0K | -52.265085 |
Energy at 298.15K | -52.262699 |
HF Energy | -52.265085 |
Nuclear repulsion energy | 7.270875 |
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 ROHF/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-1.048 |
C2 |
0.000 |
0.000 |
0.699 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at ROHF/aug-cc-pVDZ
| hartrees |
Energy at 0K | -52.341700 |
Energy at 298.15K | -52.339491 |
HF Energy | -52.341700 |
Nuclear repulsion energy | 7.781594 |
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 ROHF/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
-0.979 |
C2 |
0.000 |
0.000 |
0.653 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability