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S1C2
S1C3
Energy calculated at MP3=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.945217 |
Energy at 298.15K | -254.944612 |
HF Energy | -254.215277 |
Nuclear repulsion energy | 46.733706 |
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=FULL/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.691 |
N2 |
0.000 |
0.000 |
-1.849 |
Na3 |
0.000 |
0.000 |
1.554 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1575 | 2.2450 |
N2 | 1.1575 | | 3.4025 | Na3 | 2.2450 | 3.4025 | |
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 MP3=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.945217 |
Energy at 298.15K | -254.944612 |
HF Energy | -254.215277 |
Nuclear repulsion energy | 46.733706 |
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 MP3=FULL/cc-pCVTZ
Geometric Data calculated at MP3=FULL/cc-pCVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at MP3=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.946565 |
Energy at 298.15K | -254.945656 |
HF Energy | -254.221537 |
Nuclear repulsion energy | 49.021468 |
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=FULL/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.842 |
N2 |
0.000 |
0.000 |
-0.675 |
Na3 |
0.000 |
0.000 |
1.434 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1671 | 3.2764 |
N2 | 1.1671 | | 2.1093 | Na3 | 3.2764 | 2.1093 | |
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