Jump to
S1C2
S1C3
Energy calculated at LSDA/cc-pCVTZ
| hartrees |
Energy at 0K | -254.030725 |
Energy at 298.15K | -254.030133 |
HF Energy | -254.030725 |
Nuclear repulsion energy | 47.107685 |
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 LSDA/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.670 |
N2 |
0.000 |
0.000 |
-1.832 |
Na3 |
0.000 |
0.000 |
1.531 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1624 | 2.2006 |
N2 | 1.1624 | | 3.3630 | Na3 | 2.2006 | 3.3630 | |
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
Charges from optimized geometry at LSDA/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.339 |
|
|
|
2 |
N |
-0.205 |
|
|
|
3 |
Na |
0.544 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
10.143 |
10.143 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.315 |
0.000 |
0.000 |
y |
0.000 |
-17.315 |
0.000 |
z |
0.000 |
0.000 |
-13.773 |
|
Traceless |
| x | y | z |
x |
-1.771 |
0.000 |
0.000 |
y |
0.000 |
-1.771 |
0.000 |
z |
0.000 |
0.000 |
3.542 |
|
Polar |
3z2-r2 | 7.084 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.265 |
0.000 |
0.000 |
y |
0.000 |
3.265 |
0.000 |
z |
0.000 |
0.000 |
6.239 |
<r2> (average value of r
2) Å
2
<r2> |
62.045 |
(<r2>)1/2 |
7.877 |
Jump to
S1C1
S1C3
Energy calculated at LSDA/cc-pCVTZ
| hartrees |
Energy at 0K | -254.030725 |
Energy at 298.15K | -254.030133 |
HF Energy | -254.030725 |
Nuclear repulsion energy | 47.107685 |
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 LSDA/cc-pCVTZ
Geometric Data calculated at LSDA/cc-pCVTZ
Point Group is C∞v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at LSDA/cc-pCVTZ
| hartrees |
Energy at 0K | -254.029968 |
Energy at 298.15K | -254.029156 |
HF Energy | -254.029968 |
Nuclear repulsion energy | 49.342835 |
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 LSDA/cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.831 |
N2 |
0.000 |
0.000 |
-0.658 |
Na3 |
0.000 |
0.000 |
1.417 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
Na3 |
C1 | | 1.1721 | 3.2480 |
N2 | 1.1721 | | 2.0759 | Na3 | 3.2480 | 2.0759 | |
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
Charges from optimized geometry at LSDA/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.278 |
|
|
|
2 |
N |
-0.340 |
|
|
|
3 |
Na |
0.618 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
10.430 |
10.430 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.351 |
0.000 |
0.000 |
y |
0.000 |
-17.351 |
0.000 |
z |
0.000 |
0.000 |
-16.338 |
|
Traceless |
| x | y | z |
x |
-0.507 |
0.000 |
0.000 |
y |
0.000 |
-0.507 |
0.000 |
z |
0.000 |
0.000 |
1.014 |
|
Polar |
3z2-r2 | 2.027 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.295 |
0.000 |
-0.001 |
y |
0.000 |
3.295 |
0.000 |
z |
-0.001 |
0.000 |
6.454 |
<r2> (average value of r
2) Å
2
<r2> |
55.869 |
(<r2>)1/2 |
7.475 |