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

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-1871.581707
Energy at 298.15K-1871.581111
HF Energy-1871.581707
Nuclear repulsion energy103.105672
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 HSEh1PBE/6-31+G**
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 2294 2190 21.66      
2 Σ 407 389 52.12      
3 Π 208 199 1.99      
3 Π 208 199 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 1558.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1488.1 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 HSEh1PBE/6-31+G**
B
0.12688

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.783
C2 0.000 0.000 -1.180
N3 0.000 0.000 -2.345

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.96343.1287
C21.96341.1653
N33.12871.1653

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 HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Zn 0.102      
2 C 0.346      
3 N -0.448      


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 4.435 4.435
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.478 0.000 0.000
y 0.000 -24.478 0.000
z 0.000 0.000 -36.253
Traceless
 xyz
x 5.888 0.000 0.000
y 0.000 5.888 0.000
z 0.000 0.000 -11.775
Polar
3z2-r2-23.551
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 5.755 0.000 0.000
y 0.000 5.755 0.000
z 0.000 0.000 8.943


<r2> (average value of r2) Å2
<r2> 83.008
(<r2>)1/2 9.111