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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-1869.061356
Energy at 298.15K-1869.060431
HF Energy-1869.061356
Nuclear repulsion energy114.051797
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 LSDA/6-31G(2df,p)
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 2121 2087 161.73      
2 Σ 561 552 25.41      
3 Π 71 70 1.26      
3 Π 71 70 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 1412.0 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1389.4 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 LSDA/6-31G(2df,p)
B
0.15641

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.699
N2 0.000 0.000 -1.066
C3 0.000 0.000 -2.250

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.76492.9483
N21.76491.1834
C32.94831.1834

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 LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.480      
2 N -0.216      
3 C -0.264      


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 3.426 3.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.035 0.000 0.000
y 0.000 -24.035 0.000
z 0.000 0.000 -34.404
Traceless
 xyz
x 5.185 0.000 0.000
y 0.000 5.185 0.000
z 0.000 0.000 -10.370
Polar
3z2-r2-20.739
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 5.440 0.000 0.000
y 0.000 5.440 0.000
z 0.000 0.000 9.985


<r2> (average value of r2) Å2
<r2> 70.139
(<r2>)1/2 8.375