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

using model chemistry: wB97X-D/cc-pVDZ

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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-1872.247487
Energy at 298.15K-1872.246616
HF Energy-1872.247487
Nuclear repulsion energy 
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 wB97X-D/cc-pVDZ
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 2165 2062 291.73      
2 Σ 470 448 69.35      
3 Π 104 99 0.16      
3 Π 104 99 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 1421.1 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 1353.7 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 wB97X-D/cc-pVDZ
B
0.14354

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.732
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.327

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87503.0591
N21.87501.1841
C33.05911.1841

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 wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.433      
2 N -0.276      
3 C -0.157      


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 4.398 4.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.093 0.000 0.000
y 0.000 -24.093 0.000
z 0.000 0.000 -35.642
Traceless
 xyz
x 5.774 0.000 0.000
y 0.000 5.774 0.000
z 0.000 0.000 -11.549
Polar
3z2-r2-23.098
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 5.230 0.000 0.000
y 0.000 5.230 0.000
z 0.000 0.000 8.375


<r2> (average value of r2) Å2
<r2> 75.163
(<r2>)1/2 8.670