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

using model chemistry: M06-2X/3-21G

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 M06-2X/3-21G
 hartrees
Energy at 0K-1862.971259
Energy at 298.15K-1862.970952
HF Energy-1862.971259
Nuclear repulsion energy106.826822
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 M06-2X/3-21G
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 2317 2221 33.43      
2 Σ 517 496 39.57      
3 Π 280 268 0.60      
3 Π 280 268 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 1696.6 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1626.5 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 M06-2X/3-21G
B
0.13640

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.753
C2 0.000 0.000 -1.111
N3 0.000 0.000 -2.277

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.86453.0302
C21.86451.1657
N33.03021.1657

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 M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.513      
2 C -0.097      
3 N -0.416      


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 3.669 3.669
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.057 0.000 0.000
y 0.000 -24.057 0.000
z 0.000 0.000 -35.374
Traceless
 xyz
x 5.659 0.000 0.000
y 0.000 5.659 0.000
z 0.000 0.000 -11.317
Polar
3z2-r2-22.634
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 5.064 0.000 0.000
y 0.000 5.064 0.000
z 0.000 0.000 6.964


<r2> (average value of r2) Å2
<r2> 78.103
(<r2>)1/2 8.838