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

using model chemistry: wB97X-D/LANL2DZ

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 wB97X-D/LANL2DZ
 hartrees
Energy at 0K-158.261376
Energy at 298.15K-158.260676
HF Energy-158.261376
Nuclear repulsion energy 
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 wB97X-D/LANL2DZ
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 2077 2077 248.84      
2 Σ 438 438 60.91      
3 Π 166 166 0.12      
3 Π 166 166 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 1423.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1423.5 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 wB97X-D/LANL2DZ
B
0.13733

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.749
N2 0.000 0.000 -1.173
C3 0.000 0.000 -2.376

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.92193.1246
N21.92191.2027
C33.12461.2027

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
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.625      
2 N -0.549      
3 C -0.076      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 4.970 4.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.971 0.000 0.000
y 0.000 -21.971 0.000
z 0.000 0.000 -35.703
Traceless
 xyz
x 6.866 0.000 0.000
y 0.000 6.866 0.000
z 0.000 0.000 -13.732
Polar
3z2-r2-27.464
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.909 0.000 0.000
y 0.000 5.909 0.000
z 0.000 0.000 8.218


<r2> (average value of r2) Å2
<r2> 66.808
(<r2>)1/2 8.174