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

using model chemistry: B3LYP/SDD

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 B3LYP/SDD
 hartrees
Energy at 0K-319.929227
Energy at 298.15K-319.928696
HF Energy-319.929227
Nuclear repulsion energy78.588824
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 B3LYP/SDD
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 2065 1986 218.39      
2 Σ 446 428 40.84      
3 Π 220 211 0.09      
3 Π 220 211 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1475.5 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 1418.4 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 B3LYP/SDD
B
0.14207

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

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 -1.143
C3 0.000 0.000 -2.343

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87863.0784
N21.87861.1998
C33.07841.1998

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 B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.318      
2 N -0.155      
3 C -0.163      


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 4.414 4.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.046 0.000 0.000
y 0.000 -24.046 0.000
z 0.000 0.000 -35.919
Traceless
 xyz
x 5.937 0.000 0.000
y 0.000 5.937 0.000
z 0.000 0.000 -11.873
Polar
3z2-r2-23.747
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 5.303 0.000 0.000
y 0.000 5.303 0.000
z 0.000 0.000 10.252


<r2> (average value of r2) Å2
<r2> 70.393
(<r2>)1/2 8.390