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

using model chemistry: ROHF/cc-pVQZ

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 ROHF/cc-pVQZ
 hartrees
Energy at 0K-1870.179939
Energy at 298.15K-1870.179133
HF Energy-1870.179939
Nuclear repulsion energy109.148790
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 ROHF/cc-pVQZ
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 2324 2324 391.28      
2 Σ 478 478 99.16      
3 Π 121 121 0.19      
3 Π 121 121 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 1521.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1521.9 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 ROHF/cc-pVQZ
B
0.14344

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.734
N2 0.000 0.000 -1.162
C3 0.000 0.000 -2.314

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89563.0484
N21.89561.1529
C33.04841.1529

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 ROHF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.714      
2 N -0.653      
3 C -0.061      


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 4.736 4.736
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.228 0.000 0.000
y 0.000 -24.228 0.000
z 0.000 0.000 -37.797
Traceless
 xyz
x 6.784 0.000 0.000
y 0.000 6.784 0.000
z 0.000 0.000 -13.569
Polar
3z2-r2-27.138
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 75.705
(<r2>)1/2 8.701