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All results from a given calculation for ZnNC (Zinc isocyanide)

using model chemistry: M06-2X/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 M06-2X/STO-3G
 hartrees
Energy at 0K-1850.223629
Energy at 298.15K-1850.223016
HF Energy-1850.223629
Nuclear repulsion energy117.376671
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/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 2132 2132 458.76      
2 Σ 500 500 92.49      
3 Π 216 216 3.16      
3 Π 202 202 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 1525.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1525.5 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 M06-2X/STO-3G
B
0.16481

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.677
N2 0.000 0.000 -1.002
C3 0.000 0.000 -2.217

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.67952.8942
N21.67951.2147
C32.89421.2147

picture of Zinc isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 N2 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.407      
2 N -0.483      
3 C 0.076      


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 1.134 1.134
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.543 0.000 0.000
y 0.000 -22.444 0.000
z 0.000 0.000 -33.570
Traceless
 xyz
x 3.464 0.000 0.000
y 0.000 6.612 0.000
z 0.000 0.000 -10.077
Polar
3z2-r2-20.153
x2-y2-2.099
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.658 0.000 0.000
y 0.000 3.001 0.000
z 0.000 0.000 4.827


<r2> (average value of r2) Å2
<r2> 67.051
(<r2>)1/2 8.188