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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-1869.283728
Energy at 298.15K-1869.283047
HF Energy-1869.283728
Nuclear repulsion energy105.229065
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 LSDA/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 2238 2201 13.77      
2 Σ 413 406 26.05      
3 Π 178 175 0.13      
3 Π 178 175 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 1502.8 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 1478.3 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 LSDA/6-311G*
B
0.13228

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.766
C2 0.000 0.000 -1.143
N3 0.000 0.000 -2.304

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.90893.0703
C21.90891.1614
N33.07031.1614

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 LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.638      
2 C -0.390      
3 N -0.248      


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 5.179 5.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.352 0.000 0.000
y 0.000 -24.352 0.000
z 0.000 0.000 -32.852
Traceless
 xyz
x 4.250 0.000 0.000
y 0.000 4.250 0.000
z 0.000 0.000 -8.500
Polar
3z2-r2-17.001
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 1.807 0.000 0.000
y 0.000 1.807 0.000
z 0.000 0.000 7.061


<r2> (average value of r2) Å2
<r2> 79.589
(<r2>)1/2 8.921