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

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1872.070790
Energy at 298.15K-1872.070095
HF Energy-1872.070790
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/6-311G**
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 2195 2100 168.29      
2 Σ 448 429 52.23      
3 Π 162 155 2.24      
3 Π 162 155 2.24      

Unscaled Zero Point Vibrational Energy (zpe) 1483.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1419.0 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/6-311G**
B
0.14274

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

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 -1.155
C3 0.000 0.000 -2.327

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89013.0619
N21.89011.1718
C33.06191.1718

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.737      
2 N -0.614      
3 C -0.123      


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 6.580 6.580
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.105 0.000 0.000
y 0.000 -24.105 0.000
z 0.000 0.000 -34.117
Traceless
 xyz
x 5.006 0.000 0.000
y 0.000 5.006 0.000
z 0.000 0.000 -10.012
Polar
3z2-r2-20.024
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 1.820 0.000 0.000
y 0.000 1.820 0.000
z 0.000 0.000 7.204


<r2> (average value of r2) Å2
<r2> 75.172
(<r2>)1/2 8.670