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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 energy110.249984
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
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pVQZ
B
0.14637

See section I.F.4 to change rotational constant units
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
Zn11.85233.0320
N21.85231.1798
C33.03201.1798

picture of Zinc isocyanide state 1 conformation 1
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