Jump to
S2C1
Energy calculated at QCISD(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.231496 |
Energy at 298.15K | -25.230269 |
HF Energy | -25.130179 |
Nuclear repulsion energy | 2.142688 |
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(T)/aug-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(T)/aug-cc-pVTZ
| hartrees |
Energy at 0K | -25.183047 |
Energy at 298.15K | -25.181821 |
HF Energy | -25.116693 |
Nuclear repulsion energy | 2.214714 |
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(T)/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.199 |
H2 |
0.000 |
0.000 |
-0.995 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability