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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-241.575196
Energy at 298.15K-241.574672
HF Energy-241.575196
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/CEP-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 2197 2197 15.46      
2 Σ 422 422 53.33      
3 Π 230 230 0.79      
3 Π 230 230 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 1539.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1539.1 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 wB97X-D/CEP-31G
B
0.12571

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.786
C2 0.000 0.000 -1.172
N3 0.000 0.000 -2.364

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.95823.1494
C21.95821.1912
N33.14941.1912

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/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.307      
2 C -0.666      
3 N 0.359      


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 4.537 4.537
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.860 0.000 0.000
y 0.000 -23.860 0.000
z 0.000 0.000 -36.303
Traceless
 xyz
x 6.222 0.000 0.000
y 0.000 6.222 0.000
z 0.000 0.000 -12.444
Polar
3z2-r2-24.887
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 5.125 0.000 0.000
y 0.000 5.125 0.000
z 0.000 0.000 8.232


<r2> (average value of r2) Å2
<r2> 63.275
(<r2>)1/2 7.955