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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-1872.133101
Energy at 298.15K-1872.132235
HF Energy-1872.133101
Nuclear repulsion energy105.942855
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/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 2071 2063 11.20      
2 Σ 346 345 3.75      
3 Π 140 139 2.24      
3 Π 140 139 2.24      

Unscaled Zero Point Vibrational Energy (zpe) 1348.6 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1343.3 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/6-311G**
B
0.13513

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.756
N2 0.000 0.000 -1.199
C3 0.000 0.000 -2.383

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.95563.1393
N21.95561.1837
C33.13931.1837

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.594      
2 N -0.509      
3 C -0.085      


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 5.386 5.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.465 0.000 0.000
y 0.000 -24.465 0.000
z 0.000 0.000 -32.946
Traceless
 xyz
x 4.240 0.000 0.000
y 0.000 4.240 0.000
z 0.000 0.000 -8.481
Polar
3z2-r2-16.962
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 1.805 0.000 0.000
y 0.000 1.805 0.000
z 0.000 0.000 12.849


<r2> (average value of r2) Å2
<r2> 78.346
(<r2>)1/2 8.851