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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
 hartrees
Energy at 0K-319.883343
Energy at 298.15K-319.882763
HF Energy-319.883343
Nuclear repulsion energy 
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 wB97X-D/SDD
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 2217 2217 18.35      
2 Σ 417 417 55.27      
3 Π 212 212 0.65      
3 Π 212 212 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 1528.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1528.4 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 wB97X-D/SDD
B
0.12697

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.782
C2 0.000 0.000 -1.168
N3 0.000 0.000 -2.351

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.95013.1332
C21.95011.1830
N33.13321.1830

picture of Zinc monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.333      
2 C -0.293      
3 N -0.040      


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 4.371 4.371
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.847 0.000 0.000
y 0.000 -23.847 0.000
z 0.000 0.000 -35.880
Traceless
 xyz
x 6.016 0.000 0.000
y 0.000 6.016 0.000
z 0.000 0.000 -12.033
Polar
3z2-r2-24.065
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 5.245 0.000 0.000
y 0.000 5.245 0.000
z 0.000 0.000 8.403


<r2> (average value of r2) Å2
<r2> 76.510
(<r2>)1/2 8.747