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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-1871.432598
Energy at 298.15K-1871.431708
HF Energy-1871.261148
Nuclear repulsion energy110.442952
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 B2PLYP/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 2116 2009 218.06      
2 Σ 493 468 58.16      
3 Π 96 91 0.05      
3 Π 96 91 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1399.8 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1328.7 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 B2PLYP/6-31G*
B
0.14685

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.723
N2 0.000 0.000 -1.119
C3 0.000 0.000 -2.309

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84163.0314
N21.84161.1898
C33.03141.1898

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 B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.522      
2 N -0.496      
3 C -0.026      


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 4.192 4.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.973 0.000 0.000
y 0.000 -23.973 0.000
z 0.000 0.000 -35.583
Traceless
 xyz
x 5.805 0.000 0.000
y 0.000 5.805 0.000
z 0.000 0.000 -11.609
Polar
3z2-r2-23.218
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 5.341 0.000 0.000
y 0.000 5.341 0.000
z 0.000 0.000 8.296


<r2> (average value of r2) Å2
<r2> 73.805
(<r2>)1/2 8.591