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

using model chemistry: CISD/3-21G

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 CISD/3-21G
 hartrees
Energy at 0K-1861.278882
Energy at 298.15K-1861.278455
HF Energy-1860.945266
Nuclear repulsion energy112.204729
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 CISD/3-21G
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 2193 2064 221.93      
2 Σ 568 535 58.69      
3 Π 222 209 0.00      
3 Π 222 209 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1602.4 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1508.3 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 CISD/3-21G
B
0.15151

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.711
N2 0.000 0.000 -1.094
C3 0.000 0.000 -2.278

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.80472.9892
N21.80471.1845
C32.98921.1845

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