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

using model chemistry: HF/CEP-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/CEP-31G
 hartrees
Energy at 0K-240.052774
Energy at 298.15K-240.052280
HF Energy-240.052774
Nuclear repulsion energy50.771034
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/CEP-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 2233 2013 374.42      
2 Σ 486 438 90.95      
3 Π 221 199 0.26      
3 Π 221 199 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 1580.4 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1424.5 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/CEP-31G
B
0.14226

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.735
N2 0.000 0.000 -1.149
C3 0.000 0.000 -2.337

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.88443.0723
N21.88441.1879
C33.07231.1879

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/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.595      
2 N -0.144      
3 C -0.451      


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 4.533 4.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.970 0.000 0.000
y 0.000 -23.970 0.000
z 0.000 0.000 -37.326
Traceless
 xyz
x 6.678 0.000 0.000
y 0.000 6.678 0.000
z 0.000 0.000 -13.356
Polar
3z2-r2-26.712
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 5.801 0.000 0.000
y 0.000 5.801 0.000
z 0.000 0.000 7.276


<r2> (average value of r2) Å2
<r2> 57.013
(<r2>)1/2 7.551