return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-1871.479881
Energy at 298.15K 
HF Energy-1871.479881
Nuclear repulsion energy105.115548
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 PBEPBE/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 2205 2175 27.87      
2 Σ 441 435 33.87      
3 Π 89i 87i 2.45      
3 Π 89i 87i 2.45      

Unscaled Zero Point Vibrational Energy (zpe) 1234.8 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1217.8 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 PBEPBE/6-31G**
B
0.13205

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

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 -1.133
N3 0.000 0.000 -2.312

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.89963.0777
C21.89961.1782
N33.07771.1782

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 PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.371      
2 C 0.037      
3 N -0.408      


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 3.558 3.558
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.039 0.000 0.000
y 0.000 -24.039 0.000
z 0.000 0.000 -34.837
Traceless
 xyz
x 5.399 0.000 0.000
y 0.000 5.399 0.000
z 0.000 0.000 -10.798
Polar
3z2-r2-21.596
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 5.422 0.000 0.000
y 0.000 5.422 0.000
z 0.000 0.000 8.755


<r2> (average value of r2) Å2
<r2> 79.984
(<r2>)1/2 8.943