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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-1860.945896
Energy at 298.15K-1860.945522
HF Energy-1860.945896
Nuclear repulsion energy112.315678
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/3-21G*
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 2322 2096 315.88      
2 Σ 572 517 69.32      
3 Π 241 218 0.46      
3 Π 241 218 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 1688.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1523.9 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 HF/3-21G*
B
0.15188

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.711
N2 0.000 0.000 -1.101
C3 0.000 0.000 -2.269

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.81222.9800
N21.81221.1678
C32.98001.1678

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.625      
2 N -0.876      
3 C 0.252      


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 3.886 3.886
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.955 0.000 0.000
y 0.000 -23.955 0.000
z 0.000 0.000 -36.966
Traceless
 xyz
x 6.505 0.000 0.000
y 0.000 6.505 0.000
z 0.000 0.000 -13.011
Polar
3z2-r2-26.022
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 5.869 0.000 0.000
y 0.000 5.869 0.000
z 0.000 0.000 6.432


<r2> (average value of r2) Å2
<r2> 72.217
(<r2>)1/2 8.498