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All results from a given calculation for ZnNC (Zinc isocyanide)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-1870.534250
Energy at 298.15K-1870.533548
HF Energy-1869.798346
Nuclear repulsion energy113.203280
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2115 1988 180.21      
2 Σ 530 498 64.77      
3 Π 140 132 1.52      
3 Π 140 132 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 1463.1 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1375.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G(2df,p)
B
0.15416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.704
N2 0.000 0.000 -1.079
C3 0.000 0.000 -2.263

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.78292.9670
N21.78291.1841
C32.96701.1841

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