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

using model chemistry: CCD/6-31G**

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 CCD/6-31G**
 hartrees
Energy at 0K-1870.276969
Energy at 298.15K-1870.276166
HF Energy-1869.786479
Nuclear repulsion energy110.147329
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2199 2062 243.80      
2 Σ 499 468 75.15      
3 Π 118 111 0.01      
3 Π 118 111 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1466.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1375.0 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 CCD/6-31G**
B
0.14609

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

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 -1.126
C3 0.000 0.000 -2.311

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.85133.0366
N21.85131.1853
C33.03661.1853

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