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

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP
 hartrees
Energy at 0K-1872.328882
Energy at 298.15K-1872.328022
HF Energy-1872.328882
Nuclear repulsion energy108.863270
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 mPW1PW91/TZVP
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 2176 2076 245.97      
2 Σ 450 429 62.58      
3 Π 112 106 0.02      
3 Π 112 106 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1424.4 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 1358.9 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 mPW1PW91/TZVP
B
0.14272

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.735
N2 0.000 0.000 -1.155
C3 0.000 0.000 -2.327

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.88993.0623
N21.88991.1723
C33.06231.1723

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 mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.437      
2 N -0.271      
3 C -0.166      


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 5.108 5.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.186 0.000 0.000
y 0.000 -24.186 0.000
z 0.000 0.000 -35.470
Traceless
 xyz
x 5.642 0.000 0.000
y 0.000 5.642 0.000
z 0.000 0.000 -11.284
Polar
3z2-r2-22.567
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 4.152 0.000 0.000
y 0.000 4.152 0.000
z 0.000 0.000 7.704


<r2> (average value of r2) Å2
<r2> 75.496
(<r2>)1/2 8.689