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

using model chemistry: BLYP/cc-pVTZ

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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-1872.340764
Energy at 298.15K-1872.339807
HF Energy-1872.340764
Nuclear repulsion energy107.429392
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 BLYP/cc-pVTZ
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 2048 2042 105.46      
2 Σ 399 398 18.87      
3 Π 97 97 0.14      
3 Π 97 97 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1320.4 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1316.5 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 BLYP/cc-pVTZ
B
0.13898

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.745
N2 0.000 0.000 -1.172
C3 0.000 0.000 -2.357

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.91743.1019
N21.91741.1845
C33.10191.1845

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 BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.447      
2 N -0.238      
3 C -0.209      


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 4.086 4.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.634 0.000 0.000
y 0.000 -24.634 0.000
z 0.000 0.000 -35.263
Traceless
 xyz
x 5.315 0.000 0.000
y 0.000 5.315 0.000
z 0.000 0.000 -10.629
Polar
3z2-r2-21.258
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 5.505 0.000 0.000
y 0.000 5.505 0.000
z 0.000 0.000 12.754


<r2> (average value of r2) Å2
<r2> 77.200
(<r2>)1/2 8.786