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

using model chemistry: HF/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1869.830910
Energy at 298.15K-1869.830227
HF Energy-1869.830910
Nuclear repulsion energy108.793919
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/6-31+G**
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 2332 2109 397.87      
2 Σ 470 425 99.25      
3 Π 161 146 0.10      
3 Π 161 146 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 1562.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 1412.3 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/6-31+G**
B
0.14252

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.736
N2 0.000 0.000 -1.162
C3 0.000 0.000 -2.324

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89803.0604
N21.89801.1624
C33.06041.1624

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.532      
2 N -0.599      
3 C 0.067      


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 4.732 4.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.434 0.000 0.000
y 0.000 -24.434 0.000
z 0.000 0.000 -37.679
Traceless
 xyz
x 6.622 0.000 0.000
y 0.000 6.622 0.000
z 0.000 0.000 -13.245
Polar
3z2-r2-26.489
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 6.543 0.000 0.000
y 0.000 6.543 0.000
z 0.000 0.000 7.835


<r2> (average value of r2) Å2
<r2> 76.138
(<r2>)1/2 8.726