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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-692.704760
Energy at 298.15K-692.704088
HF Energy-692.704760
Nuclear repulsion energy 
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 wB97X-D/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 2253 2137 0.09      
2 Σ 288 273 57.30      
3 Π 63 60 10.34      
3 Π 63 60 10.34      

Unscaled Zero Point Vibrational Energy (zpe) 1333.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1265.0 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 wB97X-D/6-31G*
B
0.09774

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.316
C2 0.000 0.000 -1.293
N3 0.000 0.000 -2.463

Atom - Atom Distances (Å)
  K1 C2 N3
K12.60893.7792
C22.60891.1704
N33.77921.1704

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 wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.699      
2 C -0.261      
3 N -0.438      


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 12.336 12.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.832 0.000 0.000
y 0.000 -22.832 0.000
z 0.000 0.000 -30.251
Traceless
 xyz
x 3.709 0.000 0.000
y 0.000 3.709 0.000
z 0.000 0.000 -7.419
Polar
3z2-r2-14.837
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 3.041 0.000 0.000
y 0.000 3.041 0.000
z 0.000 0.000 5.834


<r2> (average value of r2) Å2
<r2> 101.212
(<r2>)1/2 10.060

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-692.705904
Energy at 298.15K 
HF Energy-692.705904
Nuclear repulsion energy 
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 wB97X-D/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 2187 2075 96.10      
2 Σ 344 327 69.42      
3 Π 81i 77i 2.71      
3 Π 81i 77i 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 1184.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1123.5 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 wB97X-D/6-31G*
B
0.11286

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.219
C2 0.000 0.000 -2.417
N3 0.000 0.000 -1.237

Atom - Atom Distances (Å)
  K1 C2 N3
K13.63542.4558
C23.63541.1796
N32.45581.1796

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 wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.740      
2 C -0.146      
3 N -0.594      


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 12.121 12.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.812 0.000 0.000
y 0.000 -22.812 0.000
z 0.000 0.000 -32.068
Traceless
 xyz
x 4.628 0.000 0.000
y 0.000 4.628 0.000
z 0.000 0.000 -9.256
Polar
3z2-r2-18.512
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 3.006 0.000 0.000
y 0.000 3.006 0.000
z 0.000 0.000 5.712


<r2> (average value of r2) Å2
<r2> 90.149
(<r2>)1/2 9.495

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-692.712381
Energy at 298.15K-692.712294
HF Energy-692.712381
Nuclear repulsion energy68.302179
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 wB97X-D/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' 2170 2058 22.93      
2 A' 304 289 64.96      
3 A' 193 183 2.09      

Unscaled Zero Point Vibrational Energy (zpe) 1333.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1265.0 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 wB97X-D/6-31G*
ABC
1.90535 0.16216 0.14944

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.048 0.000
C2 0.630 -1.609 0.000
N3 -0.540 -1.466 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.73092.5714
C22.73091.1796
N32.57141.1796

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 69.684 K1 N3 C2 84.835
C2 K1 N3 25.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.667      
2 C -0.166      
3 N -0.501      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.368 10.196 0.000 10.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.150 0.678 0.000
y 0.678 -25.892 0.000
z 0.000 0.000 -23.096
Traceless
 xyz
x -2.656 0.678 0.000
y 0.678 -0.769 0.000
z 0.000 0.000 3.425
Polar
3z2-r26.850
x2-y2-1.258
xy0.678
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.312 -0.099 0.000
y -0.099 4.079 0.000
z 0.000 0.000 3.186


<r2> (average value of r2) Å2
<r2> 71.727
(<r2>)1/2 8.469