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

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-1869.269768
Energy at 298.15K-1869.269009
HF Energy-1869.269768
Nuclear repulsion energy109.777917
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 SVWN/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 2138 2116 28.42      
2 Σ 406 402 8.02      
3 Π 154 152 1.83      
3 Π 154 152 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 1425.7 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1410.9 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 SVWN/6-311G**
B
0.14513

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.728
N2 0.000 0.000 -1.138
C3 0.000 0.000 -2.313

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.86633.0413
N21.86631.1750
C33.04131.1750

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 SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.635      
2 N -0.542      
3 C -0.093      


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 5.394 5.394
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.334 0.000 0.000
y 0.000 -24.334 0.000
z 0.000 0.000 -32.853
Traceless
 xyz
x 4.259 0.000 0.000
y 0.000 4.259 0.000
z 0.000 0.000 -8.519
Polar
3z2-r2-17.037
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 1.836 0.000 0.000
y 0.000 1.836 0.000
z 0.000 0.000 11.391


<r2> (average value of r2) Å2
<r2> 74.051
(<r2>)1/2 8.605