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

using model chemistry: M06-2X/6-311G*

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 M06-2X/6-311G*
 hartrees
Energy at 0K-1872.028264
Energy at 298.15K-1872.027502
HF Energy-1872.028264
Nuclear repulsion energy107.273563
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 M06-2X/6-311G*
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 2201 2201 130.40      
2 Σ 411 411 49.34      
3 Π 152 152 2.79      
3 Π 152 152 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 1458.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1458.4 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 M06-2X/6-311G*
B
0.13854

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.747
N2 0.000 0.000 -1.184
C3 0.000 0.000 -2.354

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.93073.1007
N21.93071.1701
C33.10071.1701

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 M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.703      
2 N -0.652      
3 C -0.051      


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 6.312 6.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.588 0.000 0.000
y 0.000 -24.588 0.000
z 0.000 0.000 -34.052
Traceless
 xyz
x 4.732 0.000 0.000
y 0.000 4.732 0.000
z 0.000 0.000 -9.464
Polar
3z2-r2-18.929
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 1.773 0.000 0.000
y 0.000 1.773 0.000
z 0.000 0.000 7.682


<r2> (average value of r2) Å2
<r2> 77.115
(<r2>)1/2 8.782