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

using model chemistry: HF/aug-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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-1870.154455
Energy at 298.15K-1870.153622
HF Energy-1870.154455
Nuclear repulsion energy108.667062
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 HF/aug-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 2314 2107 396.25      
2 Σ 473 431 100.04      
3 Π 113 103 0.10      
3 Π 113 103 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 1506.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 1372.0 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 HF/aug-cc-pVDZ
B
0.14219

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.737
N2 0.000 0.000 -1.163
C3 0.000 0.000 -2.327

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.90003.0641
N21.90001.1641
C33.06411.1641

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 HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.533      
2 N -0.365      
3 C -0.168      


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 4.766 4.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.376 0.000 0.000
y 0.000 -24.376 0.000
z 0.000 0.000 -37.822
Traceless
 xyz
x 6.723 0.000 0.000
y 0.000 6.723 0.000
z 0.000 0.000 -13.446
Polar
3z2-r2-26.891
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 7.076 0.000 0.000
y 0.000 7.076 0.000
z 0.000 0.000 7.932


<r2> (average value of r2) Å2
<r2> 76.279
(<r2>)1/2 8.734