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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-1871.467903
Energy at 298.15K-1871.466949
HF Energy-1871.467903
Nuclear repulsion energy110.658236
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 PBEPBE/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 2075 2046 126.90      
2 Σ 477 470 25.55      
3 Π 80 79 0.08      
3 Π 80 79 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1356.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1337.4 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 PBEPBE/6-31G**
B
0.14739

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.721
N2 0.000 0.000 -1.112
C3 0.000 0.000 -2.308

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.83303.0289
N21.83301.1960
C33.02891.1960

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 PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.447      
2 N -0.420      
3 C -0.028      


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 3.584 3.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.129 0.000 0.000
y 0.000 -24.129 0.000
z 0.000 0.000 -34.436
Traceless
 xyz
x 5.153 0.000 0.000
y 0.000 5.153 0.000
z 0.000 0.000 -10.307
Polar
3z2-r2-20.613
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 5.517 0.000 0.000
y 0.000 5.517 0.000
z 0.000 0.000 10.899


<r2> (average value of r2) Å2
<r2> 73.426
(<r2>)1/2 8.569