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

using model chemistry: HF/6-31G

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 HF/6-31G
 hartrees
Energy at 0K-1869.742540
Energy at 298.15K-1869.742002
HF Energy-1869.742540
Nuclear repulsion energy102.917275
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 HF/6-31G
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 2228 2011 61.26      
2 Σ 427 385 66.55      
3 Π 222 201 1.37      
3 Π 222 201 1.37      

Unscaled Zero Point Vibrational Energy (zpe) 1549.3 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 1398.8 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 HF/6-31G
B
0.12635

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.785
C2 0.000 0.000 -1.189
N3 0.000 0.000 -2.347

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97443.1323
C21.97441.1579
N33.13231.1579

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 HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.571      
2 C -0.175      
3 N -0.396      


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 4.761 4.761
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.051 0.000 0.000
y 0.000 -24.051 0.000
z 0.000 0.000 -38.831
Traceless
 xyz
x 7.390 0.000 0.000
y 0.000 7.390 0.000
z 0.000 0.000 -14.780
Polar
3z2-r2-29.560
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 5.749 0.000 0.000
y 0.000 5.749 0.000
z 0.000 0.000 7.097


<r2> (average value of r2) Å2
<r2> 83.640
(<r2>)1/2 9.146