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

using model chemistry: M06-2X/cc-pVTZ

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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-1872.221563
Energy at 298.15K-1872.220894
HF Energy-1872.221563
Nuclear repulsion energy102.154328
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 M06-2X/cc-pVTZ
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 2313 2209 21.43      
2 Σ 402 384 50.29      
3 Π 183 175 2.31      
3 Π 183 175 2.31      

Unscaled Zero Point Vibrational Energy (zpe) 1540.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1470.9 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 M06-2X/cc-pVTZ
B
0.12436

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.792
C2 0.000 0.000 -1.208
N3 0.000 0.000 -2.360

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn12.00043.1526
C22.00041.1523
N33.15261.1523

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 M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.467      
2 C -0.419      
3 N -0.048      


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 4.577 4.577
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.308 0.000 0.000
y 0.000 -24.308 0.000
z 0.000 0.000 -36.466
Traceless
 xyz
x 6.079 0.000 0.000
y 0.000 6.079 0.000
z 0.000 0.000 -12.158
Polar
3z2-r2-24.317
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 5.704 0.000 0.000
y 0.000 5.704 0.000
z 0.000 0.000 8.005


<r2> (average value of r2) Å2
<r2> 84.301
(<r2>)1/2 9.182