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S1C2
S1C3
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -252.847937 |
Energy at 298.15K | -252.847536 |
HF Energy | -252.658215 |
Nuclear repulsion energy | 46.647933 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.673 |
N2 |
0.000 |
0.000 |
-1.850 |
Na3 |
0.000 |
0.000 |
1.544 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1767 | 2.2170 |
N2 | 1.1767 | | 3.3937 | Na3 | 2.2170 | 3.3937 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
0.000 |
|
C1 |
Na3 |
N2 |
0.000 |
N2 |
C1 |
Na3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -252.849041 |
Energy at 298.15K | -252.848649 |
HF Energy | -252.663162 |
Nuclear repulsion energy | 51.005736 |
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 CID/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.182 |
0.826 |
0.000 |
N2 |
0.000 |
0.970 |
0.000 |
Na3 |
-0.645 |
-1.068 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1904 | 2.6313 |
N2 | 1.1904 | | 2.1377 | Na3 | 2.6313 | 2.1377 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
100.613 |
|
C1 |
Na3 |
N2 |
26.401 |
N2 |
C1 |
Na3 |
52.987 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -252.849635 |
Energy at 298.15K | -252.848966 |
HF Energy | -252.667758 |
Nuclear repulsion energy | 48.995647 |
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 CID/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.844 |
N2 |
0.000 |
0.000 |
-0.658 |
Na3 |
0.000 |
0.000 |
1.425 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1854 | 3.2685 |
N2 | 1.1854 | | 2.0831 | Na3 | 3.2685 | 2.0831 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
180.000 |
|
C1 |
Na3 |
N2 |
0.000 |
N2 |
C1 |
Na3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability