Jump to
S1C2
Energy calculated at MP2/cc-pVDZ
| hartrees |
Energy at 0K | -398.771700 |
Energy at 298.15K | -398.772676 |
HF Energy | -398.524269 |
Nuclear repulsion energy | 61.582566 |
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 MP2/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
0.000 |
2.032 |
Na3 |
0.000 |
0.000 |
-2.032 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 2.0322 | 2.0322 |
Na2 | 2.0322 | | 4.0645 | Na3 | 2.0322 | 4.0645 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/cc-pVDZ
| hartrees |
Energy at 0K | -398.771700 |
Energy at 298.15K | -398.773063 |
HF Energy | -398.524276 |
Nuclear repulsion energy | 61.586522 |
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 MP2/cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
2.032 |
-0.000 |
Na3 |
0.000 |
-2.032 |
-0.000 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 2.0321 | 2.0321 |
Na2 | 2.0321 | | 4.0642 | Na3 | 2.0321 | 4.0642 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
O1 |
Na3 |
179.987 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability