Jump to
S1C2
Energy calculated at MP3/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -398.810402 |
Energy at 298.15K | -398.811587 |
HF Energy | -398.535046 |
Nuclear repulsion energy | 63.014136 |
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 MP3/6-311+G(3df,2p)
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 |
1.986 |
Na3 |
0.000 |
0.000 |
-1.986 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9861 | 1.9861 |
Na2 | 1.9861 | | 3.9721 | Na3 | 1.9861 | 3.9721 | |
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 MP3/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -398.810402 |
Energy at 298.15K | -398.811586 |
HF Energy | -398.535050 |
Nuclear repulsion energy | 63.022553 |
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 MP3/6-311+G(3df,2p)
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 |
1.986 |
Na3 |
0.000 |
0.000 |
-1.986 |
Atom - Atom Distances (Å)
|
O1 |
Na2 |
Na3 |
O1 | | 1.9858 | 1.9858 |
Na2 | 1.9858 | | 3.9716 | Na3 | 1.9858 | 3.9716 | |
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