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

using model chemistry: B3LYP/6-311G**

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 B3LYP/6-311G**
 hartrees
Energy at 0K-1872.123718
Energy at 298.15K-1872.123036
HF Energy-1872.123718
Nuclear repulsion energy102.877556
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 B3LYP/6-311G**
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 2263 2188 10.63      
2 Σ 368 356 34.36      
3 Π 191 184 0.24      
3 Π 191 184 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 1506.1 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1456.1 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 B3LYP/6-311G**
B
0.12626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

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 -1.189
N3 0.000 0.000 -2.348

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97503.1335
C21.97501.1585
N33.13351.1585

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 B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.652      
2 C -0.382      
3 N -0.270      


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 5.750 5.750
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.341 0.000 0.000
y 0.000 -24.341 0.000
z 0.000 0.000 -33.632
Traceless
 xyz
x 4.646 0.000 0.000
y 0.000 4.646 0.000
z 0.000 0.000 -9.291
Polar
3z2-r2-18.583
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 1.772 0.000 0.000
y 0.000 1.772 0.000
z 0.000 0.000 6.867


<r2> (average value of r2) Å2
<r2> 82.729
(<r2>)1/2 9.096