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: HSEh1PBE/TZVP

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/TZVP
 hartrees
Energy at 0K-1871.862905
Energy at 298.15K-1871.862040
HF Energy-1871.862905
Nuclear repulsion energy108.825208
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/TZVP
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 2173 2086 241.23      
2 Σ 449 431 60.17      
3 Π 110 106 0.02      
3 Π 110 106 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1421.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1364.5 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/TZVP
B
0.14262

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

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 -1.155
C3 0.000 0.000 -2.328

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89043.0634
N21.89041.1730
C33.06341.1730

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.429      
2 N -0.261      
3 C -0.169      


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 5.097 5.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.284 0.000 0.000
y 0.000 -24.284 0.000
z 0.000 0.000 -35.451
Traceless
 xyz
x 5.584 0.000 0.000
y 0.000 5.584 0.000
z 0.000 0.000 -11.168
Polar
3z2-r2-22.336
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 4.118 0.000 0.000
y 0.000 4.118 0.000
z 0.000 0.000 7.903


<r2> (average value of r2) Å2
<r2> 75.573
(<r2>)1/2 8.693