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

using model chemistry: BLYP/Def2TZVPP

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 BLYP/Def2TZVPP
 hartrees
Energy at 0K-1872.298951
Energy at 298.15K-1872.298072
HF Energy-1872.298951
Nuclear repulsion energy107.309367
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 BLYP/Def2TZVPP
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 2052 2052 109.41      
2 Σ 396 396 20.01      
3 Π 121 121 0.21      
3 Π 121 121 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 1345.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1345.0 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 BLYP/Def2TZVPP
B
0.13867

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.746
N2 0.000 0.000 -1.175
C3 0.000 0.000 -2.359

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.92083.1046
N21.92081.1838
C33.10461.1838

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 BLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.161      
2 N -0.029      
3 C -0.132      


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 4.192 4.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.770 0.000 0.000
y 0.000 -24.770 0.000
z 0.000 0.000 -35.436
Traceless
 xyz
x 5.333 0.000 0.000
y 0.000 5.333 0.000
z 0.000 0.000 -10.666
Polar
3z2-r2-21.333
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 5.737 0.000 0.000
y 0.000 5.737 0.000
z 0.000 0.000 13.008


<r2> (average value of r2) Å2
<r2> 77.427
(<r2>)1/2 8.799