return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-1871.677852
Energy at 298.15K-1871.677031
HF Energy-1871.677852
Nuclear repulsion energy107.162053
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 PBEPBEultrafine/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 2085 2063 20.48      
2 Σ 367 363 7.01      
3 Π 148 146 2.13      
3 Π 148 146 2.13      

Unscaled Zero Point Vibrational Energy (zpe) 1374.0 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1359.7 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 PBEPBEultrafine/6-311G*
B
0.13829

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.747
N2 0.000 0.000 -1.177
C3 0.000 0.000 -2.362

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.92403.1086
N21.92401.1845
C33.10861.1845

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 PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.627      
2 N -0.544      
3 C -0.082      


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 5.564 5.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.405 0.000 0.000
y 0.000 -24.405 0.000
z 0.000 0.000 -33.098
Traceless
 xyz
x 4.346 0.000 0.000
y 0.000 4.346 0.000
z 0.000 0.000 -8.693
Polar
3z2-r2-17.385
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 1.821 0.000 0.000
y 0.000 1.821 0.000
z 0.000 0.000 12.065


<r2> (average value of r2) Å2
<r2> 76.953
(<r2>)1/2 8.772