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

using model chemistry: B1B95/6-31G**

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 B1B95/6-31G**
 hartrees
Energy at 0K-1872.099865
Energy at 298.15K-1872.098850
HF Energy-1872.099865
Nuclear repulsion energy104.938914
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 B1B95/6-31G**
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 2324 2219 24.38      
2 Σ 442 422 48.34      
3 Π 72 68 2.19      
3 Π 72 68 2.19      

Unscaled Zero Point Vibrational Energy (zpe) 1454.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1388.5 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 B1B95/6-31G**
B
0.13154

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.768
C2 0.000 0.000 -1.147
N3 0.000 0.000 -2.310

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.91583.0783
C21.91581.1625
N33.07831.1625

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 B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.430      
2 C -0.011      
3 N -0.419      


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 4.023 4.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.757 0.000 0.000
y 0.000 -23.757 0.000
z 0.000 0.000 -35.418
Traceless
 xyz
x 5.830 0.000 0.000
y 0.000 5.830 0.000
z 0.000 0.000 -11.660
Polar
3z2-r2-23.320
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 5.349 0.000 0.000
y 0.000 5.349 0.000
z 0.000 0.000 7.823


<r2> (average value of r2) Å2
<r2> 80.227
(<r2>)1/2 8.957