All results from a given calculation for ZnNC (Zinc isocyanide)
using model chemistry: MP2=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
2Σ |
Energy calculated at MP2=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -1871.680009 |
Energy at 298.15K | |
HF Energy | -1870.178736 |
Nuclear repulsion energy | 110.249984 |
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 MP2=FULL/cc-pVQZ
Geometric Data calculated at MP2=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Zn1 |
0.000 |
0.000 |
0.725 |
N2 |
0.000 |
0.000 |
-1.128 |
C3 |
0.000 |
0.000 |
-2.307 |
Atom - Atom Distances (Å)
|
Zn1 |
N2 |
C3 |
Zn1 | | 1.8523 | 3.0320 |
N2 | 1.8523 | | 1.1798 | C3 | 3.0320 | 1.1798 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Zn1 |
N2 |
C3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability