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S2C1
S3C1
Energy calculated at MP4/TZVP
| hartrees |
Energy at 0K | -49.276234 |
Energy at 298.15K | -49.273818 |
HF Energy | -49.090237 |
Nuclear repulsion energy | 8.247550 |
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 MP4/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.802 |
B2 |
0.000 |
0.000 |
-0.802 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S3C1
Energy calculated at MP4/TZVP
| hartrees |
Energy at 0K | -49.245481 |
Energy at 298.15K | -49.243051 |
HF Energy | -49.041767 |
Nuclear repulsion energy | 8.089261 |
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 MP4/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.817 |
B2 |
0.000 |
0.000 |
-0.817 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S2C1
Energy calculated at MP4/TZVP
| hartrees |
Energy at 0K | -49.273560 |
Energy at 298.15K | -49.271166 |
HF Energy | -49.171773 |
Nuclear repulsion energy | 8.661060 |
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 MP4/TZVP
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.764 |
B2 |
0.000 |
0.000 |
-0.764 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability