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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-1872.082804
Energy at 298.15K-1872.082169
HF Energy-1872.082804
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/6-311G**
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 2301 2201 9.39      
2 Σ 390 373 44.06      
3 Π 199 190 0.40      
3 Π 199 190 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 1544.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1477.0 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 wB97X-D/6-311G**
B
0.12755

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.782
C2 0.000 0.000 -1.181
N3 0.000 0.000 -2.337

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.96263.1185
C21.96261.1559
N33.11851.1559

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 wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.691      
2 C -0.409      
3 N -0.282      


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 5.948 5.948
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.256 0.000 0.000
y 0.000 -24.256 0.000
z 0.000 0.000 -33.626
Traceless
 xyz
x 4.685 0.000 0.000
y 0.000 4.685 0.000
z 0.000 0.000 -9.369
Polar
3z2-r2-18.739
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 1.765 0.000 0.000
y 0.000 1.765 0.000
z 0.000 0.000 6.331


<r2> (average value of r2) Å2
<r2> 82.025
(<r2>)1/2 9.057