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

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-1872.037138
Energy at 298.15K-1872.036444
HF Energy-1872.037138
Nuclear repulsion energy101.640526
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 2310 2310 11.55      
2 Σ 362 362 48.57      
3 Π 190 190 0.44      
3 Π 190 190 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 1526.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1526.2 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
0.12308

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 0.797
C2 0.000 0.000 -1.217
N3 0.000 0.000 -2.371

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn12.01353.1678
C22.01351.1543
N33.16781.1543

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
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.667      
2 C -0.364      
3 N -0.303      


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 5.973 5.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.707 0.000 0.000
y 0.000 -24.707 0.000
z 0.000 0.000 -34.078
Traceless
 xyz
x 4.686 0.000 0.000
y 0.000 4.686 0.000
z 0.000 0.000 -9.371
Polar
3z2-r2-18.743
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 1.748 0.000 0.000
y 0.000 1.748 0.000
z 0.000 0.000 6.363


<r2> (average value of r2) Å2
<r2> 84.664
(<r2>)1/2 9.201