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S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -79.343481 |
Energy at 298.15K | |
HF Energy | -79.020382 |
Nuclear repulsion energy | 13.981760 |
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 CCSD(T)=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.773 |
N2 |
0.000 |
0.000 |
0.552 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -79.344787 |
Energy at 298.15K | -79.343596 |
HF Energy | -78.912830 |
Nuclear repulsion energy | 14.622992 |
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 CCSD(T)=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.739 |
N2 |
0.000 |
0.000 |
0.528 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability