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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1850.003146
Energy at 298.15K 
HF Energy-1850.003146
Nuclear repulsion energy130.268211
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/STO-3G
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 2037 1799 449.38      
2 Σ 978 864 43.60      
3 Π 441i 389i 32.03      
3 Π 441i 389i 32.03      

Unscaled Zero Point Vibrational Energy (zpe) 1066.7 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 942.0 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 HSEh1PBE/STO-3G
B
0.19741

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.610
N2 0.000 0.000 -0.831
C3 0.000 0.000 -2.081

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.44142.6915
N21.44141.2501
C32.69151.2501

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.465      
2 N -0.534      
3 C 0.069      


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 0.663 0.663
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.649 0.000 0.000
y 0.000 -22.649 0.000
z 0.000 0.000 -33.451
Traceless
 xyz
x 5.401 0.000 0.000
y 0.000 5.401 0.000
z 0.000 0.000 -10.801
Polar
3z2-r2-21.603
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 3.090 0.000 0.000
y 0.000 3.090 0.000
z 0.000 0.000 5.535


<r2> (average value of r2) Å2
<r2> 58.391
(<r2>)1/2 7.641