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

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-1869.787660
Energy at 298.15K-1869.786889
HF Energy-1869.787660
Nuclear repulsion energy109.858514
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
4/u)
Dep P Dep U
1 Σ 2346 2117 363.57      
2 Σ 496 448 87.45      
3 Π 128 115 0.17      
3 Π 128 115 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 1548.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1398.0 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 HF/6-31G**
B
0.14535

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 0.728
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.307

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87163.0352
N21.87161.1636
C33.03521.1636

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 HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.661      
2 N -0.706      
3 C 0.045      


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 4.352 4.352
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.878 0.000 0.000
y 0.000 -23.878 0.000
z 0.000 0.000 -36.623
Traceless
 xyz
x 6.372 0.000 0.000
y 0.000 6.372 0.000
z 0.000 0.000 -12.745
Polar
3z2-r2-25.489
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 5.847 0.000 0.000
y 0.000 5.847 0.000
z 0.000 0.000 6.978


<r2> (average value of r2) Å2
<r2> 74.561
(<r2>)1/2 8.635