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

using model chemistry: B3PW91/TZVP

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 B3PW91/TZVP
 hartrees
Energy at 0K-1872.184077
Energy at 298.15K-1872.183208
HF Energy-1872.184077
Nuclear repulsion energy108.654373
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 B3PW91/TZVP
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 2157 2080 234.30      
2 Σ 444 428 57.79      
3 Π 111 107 0.01      
3 Π 111 107 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1410.8 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1360.4 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 B3PW91/TZVP
B
0.14218

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.736
N2 0.000 0.000 -1.157
C3 0.000 0.000 -2.332

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.89363.0681
N21.89361.1744
C33.06811.1744

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 B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.425      
2 N -0.264      
3 C -0.161      


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 5.084 5.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.198 0.000 0.000
y 0.000 -24.198 0.000
z 0.000 0.000 -35.396
Traceless
 xyz
x 5.599 0.000 0.000
y 0.000 5.599 0.000
z 0.000 0.000 -11.199
Polar
3z2-r2-22.398
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 4.134 0.000 0.000
y 0.000 4.134 0.000
z 0.000 0.000 8.048


<r2> (average value of r2) Å2
<r2> 75.709
(<r2>)1/2 8.701