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S1C2
S1C3
Energy calculated at CCSD=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.949607 |
Energy at 298.15K | -254.948996 |
HF Energy | -254.214689 |
Nuclear repulsion energy | 46.588155 |
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 CCSD=FULL/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.690 |
N2 |
0.000 |
0.000 |
-1.854 |
Na3 |
0.000 |
0.000 |
1.557 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1637 | 2.2471 |
N2 | 1.1637 | | 3.4108 | Na3 | 2.2471 | 3.4108 | |
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 CCSD=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.954882 |
Energy at 298.15K | -254.954642 |
HF Energy | -254.221705 |
Nuclear repulsion energy | 51.825722 |
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 CCSD=FULL/cc-pCVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.086 |
0.650 |
0.000 |
N2 |
0.000 |
1.096 |
0.000 |
Na3 |
-0.592 |
-1.052 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1741 | 2.3904 |
N2 | 1.1741 | | 2.2284 | Na3 | 2.3904 | 2.2284 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
83.086 |
|
C1 |
Na3 |
N2 |
29.183 |
N2 |
C1 |
Na3 |
67.731 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C2
Energy calculated at CCSD=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -254.950754 |
Energy at 298.15K | -254.949869 |
HF Energy | -254.221111 |
Nuclear repulsion energy | 48.871930 |
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 CCSD=FULL/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.848 |
N2 |
0.000 |
0.000 |
-0.675 |
Na3 |
0.000 |
0.000 |
1.437 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1727 | 3.2852 |
N2 | 1.1727 | | 2.1125 | Na3 | 3.2852 | 2.1125 | |
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