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

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1869.432905
Energy at 298.15K-1869.432012
HF Energy-1869.432905
Nuclear repulsion energy110.177115
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/cc-pVDZ
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 2098 2075 116.90      
2 Σ 450 445 20.54      
3 Π 103 101 0.42      
3 Π 103 101 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 1376.5 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 1361.3 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/cc-pVDZ
B
0.14615

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.725
N2 0.000 0.000 -1.123
C3 0.000 0.000 -2.313

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84763.0377
N21.84761.1901
C33.03771.1901

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.313      
2 N -0.141      
3 C -0.172      


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 3.612 3.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.357 0.000 0.000
y 0.000 -24.357 0.000
z 0.000 0.000 -34.362
Traceless
 xyz
x 5.003 0.000 0.000
y 0.000 5.003 0.000
z 0.000 0.000 -10.005
Polar
3z2-r2-20.011
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 5.084 0.000 0.000
y 0.000 5.084 0.000
z 0.000 0.000 11.322


<r2> (average value of r2) Å2
<r2> 73.979
(<r2>)1/2 8.601