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

using model chemistry: HF/6-311G**

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/6-311G**
 hartrees
Energy at 0K-691.500691
Energy at 298.15K-691.500079
HF Energy-691.500691
Nuclear repulsion energy60.686569
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/6-311G**
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 2415 2194 0.40      
2 Σ 278 253 67.72      
3 Π 81 74 9.57      
3 Π 81 74 9.57      

Unscaled Zero Point Vibrational Energy (zpe) 1427.7 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1297.1 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 HF/6-311G**
B
0.09624

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.328
C2 0.000 0.000 -1.325
N3 0.000 0.000 -2.470

Atom - Atom Distances (Å)
  K1 C2 N3
K12.65283.7976
C22.65281.1449
N33.79761.1449

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.831      
2 C -0.426      
3 N -0.405      


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 12.922 12.922
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.790 0.000 0.000
y 0.000 -22.790 0.000
z 0.000 0.000 -31.497
Traceless
 xyz
x 4.354 0.000 0.000
y 0.000 4.354 0.000
z 0.000 0.000 -8.707
Polar
3z2-r2-17.415
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 2.658 0.000 0.000
y 0.000 2.658 0.000
z 0.000 0.000 5.172


<r2> (average value of r2) Å2
<r2> 102.779
(<r2>)1/2 10.138

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-691.507509
Energy at 298.15K 
HF Energy-691.507509
Nuclear repulsion energy64.438937
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/6-311G**
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 2332 2118 162.60      
2 Σ 320 291 83.69      
3 Π 34i 31i 3.48      
3 Π 34i 31i 3.48      

Unscaled Zero Point Vibrational Energy (zpe) 1291.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1173.2 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/6-311G**
B
0.11322

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.218
C2 0.000 0.000 -2.403
N3 0.000 0.000 -1.248

Atom - Atom Distances (Å)
  K1 C2 N3
K13.62122.4659
C23.62121.1553
N32.46591.1553

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.841      
2 C -0.175      
3 N -0.667      


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 12.349 12.349
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.643 0.000 0.000
y 0.000 -22.643 0.000
z 0.000 0.000 -32.700
Traceless
 xyz
x 5.028 0.000 0.000
y 0.000 5.028 0.000
z 0.000 0.000 -10.056
Polar
3z2-r2-20.113
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 2.629 0.000 0.000
y 0.000 2.629 0.000
z 0.000 0.000 5.080


<r2> (average value of r2) Å2
<r2> 89.976
(<r2>)1/2 9.486

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-691.509127
Energy at 298.15K-691.508933
HF Energy-691.509127
Nuclear repulsion energy67.741171
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/6-311G**
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' 2327 2114 59.49      
2 A' 316 287 64.66      
3 A' 113 103 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 1378.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 1252.0 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/6-311G**
ABC
2.18877 0.15236 0.14244

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.078 0.000
C2 0.590 -1.770 0.000
N3 -0.506 -1.408 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.90842.5362
C22.90841.1546
N32.53621.1546

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 59.988 K1 N3 C2 96.795
C2 K1 N3 23.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.795      
2 C -0.231      
3 N -0.564      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.210 10.916 0.000 10.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.734 1.365 0.000
y 1.365 -27.480 0.000
z 0.000 0.000 -22.849
Traceless
 xyz
x -1.569 1.365 0.000
y 1.365 -2.689 0.000
z 0.000 0.000 4.258
Polar
3z2-r28.516
x2-y20.746
xy1.365
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.888 -0.409 0.000
y -0.409 3.750 0.000
z 0.000 0.000 2.749


<r2> (average value of r2) Å2
<r2> 74.662
(<r2>)1/2 8.641