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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-1862.972064
Energy at 298.15K-1862.971627
HF Energy-1862.972064
Nuclear repulsion energy114.378565
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 B3PW91/3-21G
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 2140 2057 206.12      
2 Σ 596 573 39.33      
3 Π 212 204 0.01      
3 Π 212 204 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1580.6 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1519.3 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 B3PW91/3-21G
B
0.15724

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.696
N2 0.000 0.000 -1.059
C3 0.000 0.000 -2.247

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.75502.9436
N21.75501.1885
C32.94361.1885

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 B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.526      
2 N -0.705      
3 C 0.179      


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 3.744 3.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.099 0.000 0.000
y 0.000 -24.099 0.000
z 0.000 0.000 -35.473
Traceless
 xyz
x 5.687 0.000 0.000
y 0.000 5.687 0.000
z 0.000 0.000 -11.374
Polar
3z2-r2-22.748
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 5.484 0.000 0.000
y 0.000 5.484 0.000
z 0.000 0.000 7.958


<r2> (average value of r2) Å2
<r2> 70.112
(<r2>)1/2 8.373