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

using model chemistry: B2PLYP/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 B2PLYP/STO-3G
 hartrees
Energy at 0K-1849.829466
Energy at 298.15K-1849.828792
HF Energy-1849.771826
Nuclear repulsion energy114.608902
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 B2PLYP/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 2014 2014 382.49      
2 Σ 460 460 86.28      
3 Π 237 237 3.41      
3 Π 164 164 3.74      

Unscaled Zero Point Vibrational Energy (zpe) 1437.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1437.7 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 B2PLYP/STO-3G
B
0.15736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.694
N2 0.000 0.000 -1.034
C3 0.000 0.000 -2.263

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.72782.9570
N21.72781.2292
C32.95701.2292

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 B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.406      
2 N -0.453      
3 C 0.047      


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 1.563 1.563
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.038 0.000 0.000
y 0.000 -22.600 0.000
z 0.000 0.000 -34.342
Traceless
 xyz
x 3.433 0.000 0.000
y 0.000 7.090 0.000
z 0.000 0.000 -10.524
Polar
3z2-r2-21.047
x2-y2-2.438
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.405 0.000 0.000
y 0.000 2.711 0.000
z 0.000 0.000 5.172


<r2> (average value of r2) Å2
<r2> 69.727
(<r2>)1/2 8.350