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

using model chemistry: wB97X-D/TZVP

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/TZVP
 hartrees
Energy at 0K-692.774831
Energy at 298.15K-692.774219
HF Energy-692.774831
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/TZVP
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 2239 2139 0.09      
2 Σ 264 252 56.01      
3 Π 86 82 15.04      
3 Π 86 82 15.04      

Unscaled Zero Point Vibrational Energy (zpe) 1337.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1277.5 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/TZVP
B
0.09389

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.344
C2 0.000 0.000 -1.339
N3 0.000 0.000 -2.501

Atom - Atom Distances (Å)
  K1 C2 N3
K12.68383.8457
C22.68381.1620
N33.84571.1620

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.932      
2 C -0.638      
3 N -0.294      


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 13.508 13.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.097 0.000 0.000
y 0.000 -23.097 0.000
z 0.000 0.000 -30.688
Traceless
 xyz
x 3.795 0.000 0.000
y 0.000 3.795 0.000
z 0.000 0.000 -7.591
Polar
3z2-r2-15.181
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 2.673 0.000 0.000
y 0.000 2.673 0.000
z 0.000 0.000 5.283


<r2> (average value of r2) Å2
<r2> 104.908
(<r2>)1/2 10.242

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-692.777929
Energy at 298.15K-692.777228
HF Energy-692.777929
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/TZVP
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 2183 2084 83.01      
2 Σ 274 262 66.17      
3 Π 59 56 4.43      
3 Π 59 56 4.43      

Unscaled Zero Point Vibrational Energy (zpe) 1287.0 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1229.1 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 wB97X-D/TZVP
B
0.10874

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.244
C2 0.000 0.000 -2.448
N3 0.000 0.000 -1.278

Atom - Atom Distances (Å)
  K1 C2 N3
K13.69152.5219
C23.69151.1697
N32.52191.1697

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.936      
2 C -0.401      
3 N -0.535      


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 13.408 13.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.964 0.000 0.000
y 0.000 -22.964 0.000
z 0.000 0.000 -33.162
Traceless
 xyz
x 5.099 0.000 0.000
y 0.000 5.099 0.000
z 0.000 0.000 -10.197
Polar
3z2-r2-20.395
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 2.565 0.000 0.000
y 0.000 2.565 0.000
z 0.000 0.000 5.038


<r2> (average value of r2) Å2
<r2> 93.243
(<r2>)1/2 9.656

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-692.779020
Energy at 298.15K-692.778788
HF Energy-692.779020
Nuclear repulsion energy66.828705
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/TZVP
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' 2174 2076 26.89      
2 A' 271 259 54.85      
3 A' 123 118 7.50      

Unscaled Zero Point Vibrational Energy (zpe) 1284.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1226.4 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/TZVP
ABC
1.97182 0.15045 0.13979

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.088 0.000
C2 0.620 -1.698 0.000
N3 -0.532 -1.497 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.85352.6383
C22.85351.1691
N32.63831.1691

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 67.544 K1 N3 C2 88.282
C2 K1 N3 24.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.881      
2 C -0.437      
3 N -0.444      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.373 11.608 0.000 11.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.550 1.077 0.000
y 1.077 -26.858 0.000
z 0.000 0.000 -23.211
Traceless
 xyz
x -2.515 1.077 0.000
y 1.077 -1.477 0.000
z 0.000 0.000 3.992
Polar
3z2-r27.985
x2-y2-0.692
xy1.077
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.285 -0.276 0.000
y -0.276 3.435 0.000
z 0.000 0.000 2.828


<r2> (average value of r2) Å2
<r2> 75.891
(<r2>)1/2 8.712