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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-1862.980837
Energy at 298.15K-1862.980491
HF Energy-1862.980837
Nuclear repulsion energy108.262323
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 B3PW91/3-21G
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 2296 2207 28.99      
2 Σ 515 495 36.90      
3 Π 265 255 1.02      
3 Π 265 255 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 1670.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1605.9 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 B3PW91/3-21G
B
0.14010

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.743
C2 0.000 0.000 -1.084
N3 0.000 0.000 -2.253

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.82672.9953
C21.82671.1686
N32.99531.1686

picture of Zinc monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.526      
2 C -0.091      
3 N -0.435      


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 3.499 3.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.127 0.000 0.000
y 0.000 -24.127 0.000
z 0.000 0.000 -35.492
Traceless
 xyz
x 5.682 0.000 0.000
y 0.000 5.682 0.000
z 0.000 0.000 -11.365
Polar
3z2-r2-22.729
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 5.469 0.000 0.000
y 0.000 5.469 0.000
z 0.000 0.000 7.286


<r2> (average value of r2) Å2
<r2> 76.555
(<r2>)1/2 8.750