Jump to
S2C1
Energy calculated at QCISD(TQ)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -25.218353 |
Energy at 298.15K | -25.217126 |
HF Energy | -25.126258 |
Nuclear repulsion energy | 2.109655 |
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 QCISD(TQ)/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.209 |
H2 |
0.000 |
0.000 |
-1.045 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(TQ)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -25.170719 |
Energy at 298.15K | |
HF Energy | -25.112160 |
Nuclear repulsion energy | 2.190756 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(TQ)/aug-cc-pVDZ
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability