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

using model chemistry: PBEPBE/STO-3G

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 PBEPBE/STO-3G
 hartrees
Energy at 0K-1849.869848
Energy at 298.15K 
HF Energy-1849.869848
Nuclear repulsion energy129.897096
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 PBEPBE/STO-3G
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 1746 1595 101.07      
2 Σ 891 814 3.54      
3 Π 207i 189i 9.70      
3 Π 226i 206i 11.68      

Unscaled Zero Point Vibrational Energy (zpe) 1101.8 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1006.6 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 PBEPBE/STO-3G
B
0.19429

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.613
N2 0.000 0.000 -0.816
C3 0.000 0.000 -2.111

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.42882.7242
N21.42881.2954
C32.72421.2954

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 PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.485      
2 N -0.513      
3 C 0.028      


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 1.251 1.251
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.951 0.000 0.000
y 0.000 -23.123 0.000
z 0.000 0.000 -33.343
Traceless
 xyz
x 5.282 0.000 0.000
y 0.000 5.024 0.000
z 0.000 0.000 -10.306
Polar
3z2-r2-20.611
x2-y20.172
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.835 0.000 0.000
y 0.000 2.757 0.000
z 0.000 0.000 7.004


<r2> (average value of r2) Å2
<r2> 59.210
(<r2>)1/2 7.695