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S1C2
S1C3
Energy calculated at B2PLYP=FULL/STO-3G
| hartrees |
Energy at 0K | -251.682142 |
Energy at 298.15K | -251.681865 |
HF Energy | -251.611197 |
Nuclear repulsion energy | 47.667662 |
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 B2PLYP=FULL/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.602 |
N2 |
0.000 |
0.000 |
-1.806 |
Na3 |
0.000 |
0.000 |
1.477 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.2039 | 2.0795 |
N2 | 1.2039 | | 3.2833 | Na3 | 2.0795 | 3.2833 | |
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 B2PLYP=FULL/STO-3G
| hartrees |
Energy at 0K | -251.677701 |
Energy at 298.15K | -251.677676 |
HF Energy | -251.610045 |
Nuclear repulsion energy | 53.852617 |
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 B2PLYP=FULL/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.076 |
0.475 |
0.000 |
N2 |
0.000 |
1.057 |
0.000 |
Na3 |
-0.587 |
-0.931 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.2237 | 2.1781 |
N2 | 1.2237 | | 2.0731 | Na3 | 2.1781 | 2.0731 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
78.045 |
|
C1 |
Na3 |
N2 |
33.341 |
N2 |
C1 |
Na3 |
68.614 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at B2PLYP=FULL/STO-3G
| hartrees |
Energy at 0K | -251.673780 |
Energy at 298.15K | -251.673331 |
HF Energy | -251.607909 |
Nuclear repulsion energy | 49.841460 |
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 B2PLYP=FULL/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.817 |
N2 |
0.000 |
0.000 |
-0.608 |
Na3 |
0.000 |
0.000 |
1.378 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.2089 | 3.1943 |
N2 | 1.2089 | | 1.9855 | Na3 | 3.1943 | 1.9855 | |
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