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

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-691.443455
Energy at 298.15K-691.442813
HF Energy-691.443455
Nuclear repulsion energy60.440644
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/6-31G*
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 2438 2191 1.36      
2 Σ 286 257 62.05      
3 Π 72 65 8.49      
3 Π 72 65 8.49      

Unscaled Zero Point Vibrational Energy (zpe) 1434.1 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1288.6 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/6-31G*
B
0.09552

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.333
C2 0.000 0.000 -1.329
N3 0.000 0.000 -2.479

Atom - Atom Distances (Å)
  K1 C2 N3
K12.66183.8124
C22.66181.1506
N33.81241.1506

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.764      
2 C -0.269      
3 N -0.495      


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 13.037 13.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.657 0.000 0.000
y 0.000 -22.657 0.000
z 0.000 0.000 -31.436
Traceless
 xyz
x 4.389 0.000 0.000
y 0.000 4.389 0.000
z 0.000 0.000 -8.779
Polar
3z2-r2-17.558
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 2.549 0.000 0.000
y 0.000 2.549 0.000
z 0.000 0.000 5.093


<r2> (average value of r2) Å2
<r2> 103.367
(<r2>)1/2 10.167

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-691.448419
Energy at 298.15K 
HF Energy-691.448419
Nuclear repulsion energy64.076619
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/6-31G*
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 2354 2115 144.54      
2 Σ 326 293 75.63      
3 Π 63i 57i 4.33      
3 Π 63i 57i 4.33      

Unscaled Zero Point Vibrational Energy (zpe) 1276.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1147.0 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/6-31G*
B
0.11192

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.225
C2 0.000 0.000 -2.416
N3 0.000 0.000 -1.255

Atom - Atom Distances (Å)
  K1 C2 N3
K13.64182.4805
C23.64181.1613
N32.48051.1613

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.809      
2 C -0.094      
3 N -0.715      


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 12.314 12.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.552 0.000 0.000
y 0.000 -22.552 0.000
z 0.000 0.000 -31.910
Traceless
 xyz
x 4.679 0.000 0.000
y 0.000 4.679 0.000
z 0.000 0.000 -9.358
Polar
3z2-r2-18.716
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 2.517 0.000 0.000
y 0.000 2.517 0.000
z 0.000 0.000 4.915


<r2> (average value of r2) Å2
<r2> 90.627
(<r2>)1/2 9.520

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-691.452045
Energy at 298.15K-691.451892
HF Energy-691.452045
Nuclear repulsion energy67.706568
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/6-31G*
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' 2347 2109 48.14      
2 A' 308 277 62.53      
3 A' 148 133 6.82      

Unscaled Zero Point Vibrational Energy (zpe) 1401.6 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 1259.3 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/6-31G*
ABC
2.03033 0.15476 0.14380

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.072 0.000
C2 0.611 -1.695 0.000
N3 -0.524 -1.456 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.83352.5814
C22.83351.1605
N32.58141.1605

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 65.645 K1 N3 C2 90.177
C2 K1 N3 24.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.746      
2 C -0.137      
3 N -0.609      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.155 10.782 0.000 10.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.907 0.783 0.000
y 0.783 -26.654 0.000
z 0.000 0.000 -22.834
Traceless
 xyz
x -2.163 0.783 0.000
y 0.783 -1.784 0.000
z 0.000 0.000 3.946
Polar
3z2-r27.892
x2-y2-0.253
xy0.783
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.859 -0.244 0.000
y -0.244 3.477 0.000
z 0.000 0.000 2.659


<r2> (average value of r2) Å2
<r2> 73.971
(<r2>)1/2 8.601