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

using model chemistry: TPSSh/STO-3G

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 TPSSh/STO-3G
 hartrees
Energy at 0K-1850.350944
Energy at 298.15K-1850.350667
HF Energy-1850.350944
Nuclear repulsion energy120.484230
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 TPSSh/STO-3G
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 1724 1724 5.89      
2 Σ 530 530 5.02      
3 Π 441 441 0.01      
3 Π 256 256 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 1475.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1475.6 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 TPSSh/STO-3G
B
0.17016

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.663
C2 0.000 0.000 -0.859
N3 0.000 0.000 -2.107

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.52292.7701
C21.52291.2472
N32.77011.2472

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 TPSSh/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.464      
2 C -0.334      
3 N -0.130      


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 2.531 2.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.544 0.000 0.000
y 0.000 1.785 0.000
z 0.000 0.000 6.045


<r2> (average value of r2) Å2
<r2> 65.088
(<r2>)1/2 8.068