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

using model chemistry: B97D3/3-21G*

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 B97D3/3-21G*
 hartrees
Energy at 0K-1863.803754
Energy at 298.15K-1863.803248
HF Energy-1863.803754
Nuclear repulsion energy113.341205
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 B97D3/3-21G*
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 2040 2040 69.07      
2 Σ 554 554 13.73      
3 Π 199 199 0.02      
3 Π 199 199 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1495.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1495.9 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 B97D3/3-21G*
B
0.15441

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.703
N2 0.000 0.000 -1.069
C3 0.000 0.000 -2.267

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.77172.9701
N21.77171.1984
C32.97011.1984

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 B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.457      
2 N -0.656      
3 C 0.199      


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 2.668 2.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.455 0.000 0.000
y 0.000 -24.455 0.000
z 0.000 0.000 -34.353
Traceless
 xyz
x 4.949 0.000 0.000
y 0.000 4.949 0.000
z 0.000 0.000 -9.898
Polar
3z2-r2-19.795
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 6.267 0.000 0.000
y 0.000 6.267 0.000
z 0.000 0.000 10.737


<r2> (average value of r2) Å2
<r2> 70.993
(<r2>)1/2 8.426