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All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-691.767974
Energy at 298.15K 
HF Energy-691.456252
Nuclear repulsion energy67.224110
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 ROMP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-31+G**
ABC
1.83129 0.15751 0.14503

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.064 0.000
C2 0.643 -1.621 0.000
N3 -0.551 -1.498 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.76082.6201
C22.76081.2005
N32.62011.2005

picture of Potassium cyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 C2 N3 70.633 K1 N3 C2 83.756
C2 K1 N3 25.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.934      
2 C -0.311      
3 N -0.623      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 73.931
(<r2>)1/2 8.598