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

using model chemistry: PBEPBE/6-31G

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/6-31G
 hartrees
Energy at 0K-1871.440215
Energy at 298.15K-1871.439523
HF Energy-1871.440215
Nuclear repulsion energy109.936375
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/6-31G
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 2019 1992 108.65      
2 Σ 465 459 23.21      
3 Π 160 158 0.04      
3 Π 160 158 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 1402.4 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 1383.1 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/6-31G
B
0.14546

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.726
N2 0.000 0.000 -1.118
C3 0.000 0.000 -2.324

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84363.0498
N21.84361.2062
C33.04981.2062

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.466      
2 N -0.469      
3 C 0.003      


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 3.637 3.637
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.174 0.000 0.000
y 0.000 -24.174 0.000
z 0.000 0.000 -34.737
Traceless
 xyz
x 5.281 0.000 0.000
y 0.000 5.281 0.000
z 0.000 0.000 -10.562
Polar
3z2-r2-21.124
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 5.466 0.000 0.000
y 0.000 5.466 0.000
z 0.000 0.000 11.145


<r2> (average value of r2) Å2
<r2> 74.253
(<r2>)1/2 8.617