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

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**
 hartrees
Energy at 0K-1872.640063
Energy at 298.15K-1872.639086
HF Energy-1872.640063
Nuclear repulsion energy108.991085
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 B97D3/6-31G**
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 2068 2068 58.69      
2 Σ 421 421 19.12      
3 Π 87 87 0.02      
3 Π 87 87 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1331.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1331.5 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 B97D3/6-31G**
B
0.14305

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.733
N2 0.000 0.000 -1.141
C3 0.000 0.000 -2.334

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87413.0668
N21.87411.1927
C33.06681.1927

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 B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.423      
2 N -0.420      
3 C -0.003      


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 2.855 2.855
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.076 0.000 0.000
y 0.000 -24.076 0.000
z 0.000 0.000 -33.348
Traceless
 xyz
x 4.636 0.000 0.000
y 0.000 4.636 0.000
z 0.000 0.000 -9.272
Polar
3z2-r2-18.545
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 6.074 0.000 0.000
y 0.000 6.074 0.000
z 0.000 0.000 12.085


<r2> (average value of r2) Å2
<r2> 74.880
(<r2>)1/2 8.653