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

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-1871.975572
Energy at 298.15K-1871.974829
HF Energy-1871.975572
Nuclear repulsion energy108.285950
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 B3LYP/6-31+G**
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 2138 2062 247.00      
2 Σ 435 419 52.22      
3 Π 152 146 0.00      
3 Π 152 146 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1438.2 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1386.7 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 B3LYP/6-31+G**
B
0.14122

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.739
N2 0.000 0.000 -1.158
C3 0.000 0.000 -2.342

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89683.0804
N21.89681.1836
C33.08041.1836

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 B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.366      
2 N -0.312      
3 C -0.054      


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 4.572 4.572
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.722 0.000 0.000
y 0.000 -24.722 0.000
z 0.000 0.000 -36.076
Traceless
 xyz
x 5.677 0.000 0.000
y 0.000 5.677 0.000
z 0.000 0.000 -11.353
Polar
3z2-r2-22.707
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 5.711 0.000 0.000
y 0.000 5.711 0.000
z 0.000 0.000 10.378


<r2> (average value of r2) Å2
<r2> 76.465
(<r2>)1/2 8.744