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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-1870.404428
Energy at 298.15K-1870.403698
HF Energy-1869.797411
Nuclear repulsion energy105.559852
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(2df,p)
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 3002 2844 149.27      
2 Σ 466 442 59.20      
3 Π 147 139 5.52      
3 Π 147 139 5.52      

Unscaled Zero Point Vibrational Energy (zpe) 1881.4 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1782.0 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(2df,p)
B
0.13308

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.764
C2 0.000 0.000 -1.143
N3 0.000 0.000 -2.295

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.90703.0593
C21.90701.1523
N33.05931.1523

picture of Zinc monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability