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

using model chemistry: PBEPBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1862.609668
Energy at 298.15K-1862.609202
HF Energy-1862.609668
Nuclear repulsion energy114.733984
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/3-21G*
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 2052 1957 125.33      
2 Σ 600 572 18.88      
3 Π 203 194 0.00      
3 Π 203 194 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1529.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1458.0 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 PBEPBE/3-21G*
B
0.15805

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.694
N2 0.000 0.000 -1.047
C3 0.000 0.000 -2.248

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.74082.9413
N21.74081.2006
C32.94131.2006

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.471      
2 N -0.647      
3 C 0.176      


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 3.296 3.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.541 0.000 0.000
y 0.000 -24.541 0.000
z 0.000 0.000 -35.004
Traceless
 xyz
x 5.231 0.000 0.000
y 0.000 5.231 0.000
z 0.000 0.000 -10.462
Polar
3z2-r2-20.925
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 5.597 0.000 0.000
y 0.000 5.597 0.000
z 0.000 0.000 9.994


<r2> (average value of r2) Å2
<r2> 69.929
(<r2>)1/2 8.362