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

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
 hartrees
Energy at 0K-158.369853
Energy at 298.15K-158.369098
HF Energy-158.369853
Nuclear repulsion energy53.420654
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 B3LYP/LANL2DZ
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 2038 1959 170.86      
2 Σ 421 404 35.63      
3 Π 153 147 0.10      
3 Π 153 147 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 1382.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1329.1 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 B3LYP/LANL2DZ
B
0.13512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.755
N2 0.000 0.000 -1.186
C3 0.000 0.000 -2.393

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.94123.1479
N21.94121.2067
C33.14791.2067

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 B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.576      
2 N -0.498      
3 C -0.078      


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 4.814 4.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.163 0.000 0.000
y 0.000 -22.163 0.000
z 0.000 0.000 -35.363
Traceless
 xyz
x 6.600 0.000 0.000
y 0.000 6.600 0.000
z 0.000 0.000 -13.201
Polar
3z2-r2-26.402
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 5.819 0.000 0.000
y 0.000 5.819 0.000
z 0.000 0.000 10.171


<r2> (average value of r2) Å2
<r2> 67.630
(<r2>)1/2 8.224