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

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-1872.026653
Energy at 298.15K-1872.025923
HF Energy-1872.026653
Nuclear repulsion energy108.613523
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 B3PW91/6-311G**
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 2168 2088 117.36      
2 Σ 416 400 34.60      
3 Π 160 154 2.26      
3 Π 160 154 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 1452.0 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1398.4 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 B3PW91/6-311G**
B
0.14207

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.737
N2 0.000 0.000 -1.158
C3 0.000 0.000 -2.332

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89493.0690
N21.89491.1741
C33.06901.1741

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 B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.717      
2 N -0.617      
3 C -0.100      


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 6.370 6.370
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.113 0.000 0.000
y 0.000 -24.113 0.000
z 0.000 0.000 -33.893
Traceless
 xyz
x 4.890 0.000 0.000
y 0.000 4.890 0.000
z 0.000 0.000 -9.779
Polar
3z2-r2-19.558
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 1.823 0.000 0.000
y 0.000 1.823 0.000
z 0.000 0.000 8.570


<r2> (average value of r2) Å2
<r2> 75.405
(<r2>)1/2 8.684