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

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-687.957341
Energy at 298.15K-687.956628
HF Energy-687.957341
Nuclear repulsion energy60.497594
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/3-21G*
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 2387 2155 0.23      
2 Σ 275 248 54.89      
3 Π 56 51 15.05      
3 Π 56 51 15.05      

Unscaled Zero Point Vibrational Energy (zpe) 1387.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1251.9 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/3-21G*
B
0.09602

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.329
C2 0.000 0.000 -1.320
N3 0.000 0.000 -2.476

Atom - Atom Distances (Å)
  K1 C2 N3
K12.64933.8051
C22.64931.1557
N33.80511.1557

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.663      
2 C -0.131      
3 N -0.532      


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 12.992 12.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.975 0.000 0.000
y 0.000 -22.975 0.000
z 0.000 0.000 -30.499
Traceless
 xyz
x 3.762 0.000 0.000
y 0.000 3.762 0.000
z 0.000 0.000 -7.524
Polar
3z2-r2-15.048
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 2.292 0.000 0.000
y 0.000 2.292 0.000
z 0.000 0.000 4.370


<r2> (average value of r2) Å2
<r2> 102.850
(<r2>)1/2 10.141

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-687.969222
Energy at 298.15K 
HF Energy-687.969222
Nuclear repulsion energy64.653297
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/3-21G*
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 2290 2067 130.27      
2 Σ 331 299 66.35      
3 Π 59i 53i 5.40      
3 Π 59i 53i 5.40      

Unscaled Zero Point Vibrational Energy (zpe) 1252.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1130.2 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/3-21G*
B
0.11478

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 0.000 1.209
C2 0.000 0.000 -2.396
N3 0.000 0.000 -1.228

Atom - Atom Distances (Å)
  K1 C2 N3
K13.60432.4363
C23.60431.1681
N32.43631.1681

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.646      
2 C 0.043      
3 N -0.689      


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 12.168 12.168
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.924 0.000 0.000
y 0.000 -22.924 0.000
z 0.000 0.000 -31.282
Traceless
 xyz
x 4.179 0.000 0.000
y 0.000 4.179 0.000
z 0.000 0.000 -8.357
Polar
3z2-r2-16.715
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 2.193 0.000 0.000
y 0.000 2.193 0.000
z 0.000 0.000 4.278


<r2> (average value of r2) Å2
<r2> 88.799
(<r2>)1/2 9.423

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-687.970196
Energy at 298.15K-687.969998
HF Energy-687.970196
Nuclear repulsion energy66.485157
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/3-21G*
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' 2270 2049 71.44      
2 A' 361 326 50.30      
3 A' 85 77 10.30      

Unscaled Zero Point Vibrational Energy (zpe) 1358.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1225.8 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/3-21G*
ABC
3.17569 0.13771 0.13199

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.122 0.000
C2 0.495 -2.028 0.000
N3 -0.424 -1.306 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K13.18852.4647
C23.18851.1692
N32.46471.1692

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 42.933 K1 N3 C2 118.216
C2 K1 N3 18.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.608      
2 C 0.035      
3 N -0.644      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.083 11.371 0.000 11.371
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.091 2.119 0.000
y 2.119 -28.013 0.000
z 0.000 0.000 -23.156
Traceless
 xyz
x -0.507 2.119 0.000
y 2.119 -3.389 0.000
z 0.000 0.000 3.896
Polar
3z2-r27.791
x2-y21.921
xy2.119
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.066 -0.677 0.000
y -0.677 3.383 0.000
z 0.000 0.000 2.285


<r2> (average value of r2) Å2
<r2> 79.345
(<r2>)1/2 8.908