Jump to
S1C2
Energy calculated at QCISD(TQ)/6-31+G**
| hartrees |
Energy at 0K | -254.478983 |
Energy at 298.15K | |
HF Energy | -254.168164 |
Nuclear repulsion energy | 45.825174 |
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 QCISD(TQ)/6-31+G**
Geometric Data calculated at QCISD(TQ)/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.698 |
N2 |
0.000 |
0.000 |
-1.884 |
Na3 |
0.000 |
0.000 |
1.580 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1862 | 2.2784 |
N2 | 1.1862 | | 3.4645 | Na3 | 2.2784 | 3.4645 | |
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
Jump to
S1C1
Energy calculated at QCISD(TQ)/6-31+G**
| hartrees |
Energy at 0K | -254.483197 |
Energy at 298.15K | -254.482902 |
HF Energy | -254.173260 |
Nuclear repulsion energy | 50.784439 |
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 QCISD(TQ)/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.113 |
0.675 |
0.000 |
N2 |
0.000 |
1.111 |
0.000 |
Na3 |
-0.607 |
-1.075 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1956 | 2.4542 |
N2 | 1.1956 | | 2.2688 | Na3 | 2.4542 | 2.2688 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
Na3 |
84.144 |
|
C1 |
Na3 |
N2 |
28.987 |
N2 |
C1 |
Na3 |
66.870 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability