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

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 1Σ
1 2 yes C*V 1Σ
1 3 no CS 1A'

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-15.274386
Energy at 298.15K-15.273779
HF Energy-15.274386
Nuclear repulsion energy10.435269
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 HF/CEP-121G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Σ 2251 2054 7.16      
2 Σ 238 218 51.33      
3 Π 96 88 12.00      
3 Π 96 88 12.00      

Unscaled Zero Point Vibrational Energy (zpe) 1340.9 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1223.6 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 HF/CEP-121G
B
0.08940

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.379
C2 0.000 0.000 -1.382
N3 0.000 0.000 -2.558

Atom - Atom Distances (Å)
  K1 C2 N3
K12.76023.9366
C22.76021.1764
N33.93661.1764

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 180.000 K1 N3 C2 0.000
C2 K1 N3 0.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.893      
2 C -0.758      
3 N -0.135      


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 14.463 14.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.418 0.000 0.000
y 0.000 -14.418 0.000
z 0.000 0.000 -23.586
Traceless
 xyz
x 4.584 0.000 0.000
y 0.000 4.584 0.000
z 0.000 0.000 -9.167
Polar
3z2-r2-18.334
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 2.097 0.000 0.000
y 0.000 2.097 0.000
z 0.000 0.000 4.555


<r2> (average value of r2) Å2
<r2> 53.165
(<r2>)1/2 7.291

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-15.284982
Energy at 298.15K-15.284449
HF Energy-15.284982
Nuclear repulsion energy10.538872
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 HF/CEP-121G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Σ 2187 1996 128.11      
2 Σ 280 256 58.69      
3 Π 102 93 7.91      
3 Π 102 93 7.91      

Unscaled Zero Point Vibrational Energy (zpe) 1335.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1218.5 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 HF/CEP-121G
B
0.10745

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.251
C2 0.000 0.000 -2.466
N3 0.000 0.000 -1.281

Atom - Atom Distances (Å)
  K1 C2 N3
K13.71722.5312
C23.71721.1859
N32.53121.1859

picture of Potassium cyanide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 C2 N3 0.000 K1 N3 C2 180.000
C2 K1 N3 0.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.913      
2 C -0.323      
3 N -0.590      


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 13.573 13.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.123 0.000 0.000
y 0.000 -14.123 0.000
z 0.000 0.000 -23.897
Traceless
 xyz
x 4.887 0.000 0.000
y 0.000 4.887 0.000
z 0.000 0.000 -9.774
Polar
3z2-r2-19.548
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 1.960 0.000 0.000
y 0.000 1.960 0.000
z 0.000 0.000 4.162


<r2> (average value of r2) Å2
<r2> 44.953
(<r2>)1/2 6.705

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-15.284982
Energy at 298.15K-15.284726
HF Energy-15.284982
Nuclear repulsion energy10.538668
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 HF/CEP-121G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 2187 1996 128.11      
2 A' 280 256 58.70      
3 A' 102 93 7.91      

Unscaled Zero Point Vibrational Energy (zpe) 1284.6 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1172.2 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 HF/CEP-121G
B
0.10744

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.251 0.000
C2 0.000 -2.467 0.000
N3 -0.000 -1.281 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K13.71732.5314
C23.71731.1860
N32.53141.1860

picture of Potassium cyanide state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
K1 C2 N3 0.011 K1 N3 C2 179.984
C2 K1 N3 0.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.913      
2 C -0.323      
3 N -0.590      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 13.574 0.000 13.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.123 0.001 0.000
y 0.001 -23.897 0.000
z 0.000 0.000 -14.123
Traceless
 xyz
x 4.887 0.001 0.000
y 0.001 -9.774 0.000
z 0.000 0.000 4.887
Polar
3z2-r29.774
x2-y29.774
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.960 -0.000 0.000
y -0.000 4.162 0.000
z 0.000 0.000 1.960


<r2> (average value of r2) Å2
<r2> 44.957
(<r2>)1/2 6.705