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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-1871.507850
Energy at 298.15K-1871.506824
HF Energy-1871.507850
Nuclear repulsion energy104.998220
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 PBE1PBE/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 2318 2209 24.27      
2 Σ 445 424 46.89      
3 Π 68 64 2.36      
3 Π 68 64 2.36      

Unscaled Zero Point Vibrational Energy (zpe) 1448.8 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1380.9 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 PBE1PBE/6-31G**
B
0.13170

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 -1.145
N3 0.000 0.000 -2.309

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.91283.0772
C21.91281.1643
N33.07721.1643

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 PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.435      
2 C -0.012      
3 N -0.423      


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 3.970 3.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.841 0.000 0.000
y 0.000 -23.841 0.000
z 0.000 0.000 -35.536
Traceless
 xyz
x 5.848 0.000 0.000
y 0.000 5.848 0.000
z 0.000 0.000 -11.695
Polar
3z2-r2-23.391
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 5.452 0.000 0.000
y 0.000 5.452 0.000
z 0.000 0.000 7.890


<r2> (average value of r2) Å2
<r2> 80.210
(<r2>)1/2 8.956