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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1872.255835
Energy at 298.15K-1872.255229
HF Energy-1872.255835
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/cc-pVDZ
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 2303 2194 23.37      
2 Σ 417 397 52.45      
3 Π 200 191 1.49      
3 Π 200 191 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 1559.8 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 1485.8 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/cc-pVDZ
B
0.12682

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.784
C2 0.000 0.000 -1.181
N3 0.000 0.000 -2.346

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.96443.1292
C21.96441.1647
N33.12921.1647

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.303      
2 C -0.203      
3 N -0.100      


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 4.177 4.177
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.077 0.000 0.000
y 0.000 -24.077 0.000
z 0.000 0.000 -35.117
Traceless
 xyz
x 5.520 0.000 0.000
y 0.000 5.520 0.000
z 0.000 0.000 -11.040
Polar
3z2-r2-22.080
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 5.193 0.000 0.000
y 0.000 5.193 0.000
z 0.000 0.000 7.823


<r2> (average value of r2) Å2
<r2> 82.635
(<r2>)1/2 9.090