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

using model chemistry: TPSSh/6-311G*

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 TPSSh/6-311G*
 hartrees
Energy at 0K-1872.047887
Energy at 298.15K-1872.047122
HF Energy-1872.047887
Nuclear repulsion energy108.149714
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 TPSSh/6-311G*
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 2135 2056 84.48      
2 Σ 402 388 25.47      
3 Π 154 149 2.34      
3 Π 154 149 2.34      

Unscaled Zero Point Vibrational Energy (zpe) 1422.8 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1370.5 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 TPSSh/6-311G*
B
0.14086

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.740
N2 0.000 0.000 -1.164
C3 0.000 0.000 -2.342

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.90363.0818
N21.90361.1782
C33.08181.1782

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 TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.694      
2 N -0.625      
3 C -0.070      


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 6.186 6.186
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.818 0.000 0.000
y 0.000 1.818 0.000
z 0.000 0.000 9.593


<r2> (average value of r2) Å2
<r2> 75.920
(<r2>)1/2 8.713