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

using model chemistry: TPSSh/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 TPSSh/6-31G
 hartrees
Energy at 0K-1871.816304
Energy at 298.15K-1871.815656
HF Energy-1871.816304
Nuclear repulsion energy110.273503
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 TPSSh/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 2068 1990 177.72      
2 Σ 483 465 38.56      
3 Π 169 163 0.09      
3 Π 169 163 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1444.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1390.0 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 TPSSh/6-31G
B
0.14637

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.724
N2 0.000 0.000 -1.116
C3 0.000 0.000 -2.316

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.83973.0393
N21.83971.1996
C33.03931.1996

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 TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.535      
2 N -0.550      
3 C 0.014      


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 3.897 3.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.587 0.000 0.000
y 0.000 5.587 0.000
z 0.000 0.000 9.831


<r2> (average value of r2) Å2
<r2> 73.920
(<r2>)1/2 8.598