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S2C1
Energy calculated at QCISD(TQ)/cc-pVTZ
| hartrees |
Energy at 0K | -25.231053 |
Energy at 298.15K | -25.229826 |
HF Energy | -25.129911 |
Nuclear repulsion energy | 2.142488 |
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)/cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.206 |
H2 |
0.000 |
0.000 |
-1.030 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(TQ)/cc-pVTZ
| hartrees |
Energy at 0K | -25.172791 |
Energy at 298.15K | |
HF Energy | -25.104204 |
Nuclear repulsion energy | 1.935683 |
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)/cc-pVTZ
Geometric Data calculated at QCISD(TQ)/cc-pVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability