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

using model chemistry: PBE1PBE/6-31G**

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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-1871.498422
Energy at 298.15K-1871.497530
HF Energy-1871.498422
Nuclear repulsion energy111.071493
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 PBE1PBE/6-31G**
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 2178 2076 243.53      
2 Σ 499 476 54.46      
3 Π 93 88 0.03      
3 Π 93 88 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1431.4 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1364.2 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 PBE1PBE/6-31G**
B
0.14852

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.719
N2 0.000 0.000 -1.112
C3 0.000 0.000 -2.296

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.83113.0143
N21.83111.1832
C33.01431.1832

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 PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.526      
2 N -0.507      
3 C -0.020      


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 4.049 4.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.865 0.000 0.000
y 0.000 -23.865 0.000
z 0.000 0.000 -35.097
Traceless
 xyz
x 5.616 0.000 0.000
y 0.000 5.616 0.000
z 0.000 0.000 -11.232
Polar
3z2-r2-22.464
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 5.470 0.000 0.000
y 0.000 5.470 0.000
z 0.000 0.000 8.526


<r2> (average value of r2) Å2
<r2> 73.022
(<r2>)1/2 8.545