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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-1871.703752
Energy at 298.15K-1871.703027
HF Energy-1871.703752
Nuclear repulsion energy108.817943
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 HSEh1PBE/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 2185 2098 122.25      
2 Σ 422 405 35.56      
3 Π 160 154 2.26      
3 Π 160 154 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 1463.0 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1405.0 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 HSEh1PBE/6-311G**
B
0.14260

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 -1.156
C3 0.000 0.000 -2.328

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89083.0635
N21.89081.1727
C33.06351.1727

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 HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.718      
2 N -0.619      
3 C -0.099      


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 6.348 6.348
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.184 0.000 0.000
y 0.000 -24.184 0.000
z 0.000 0.000 -33.920
Traceless
 xyz
x 4.868 0.000 0.000
y 0.000 4.868 0.000
z 0.000 0.000 -9.735
Polar
3z2-r2-19.471
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 1.817 0.000 0.000
y 0.000 1.817 0.000
z 0.000 0.000 8.465


<r2> (average value of r2) Å2
<r2> 75.221
(<r2>)1/2 8.673