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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 yes C*V 1Σ
1 3 no CS 1A'

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-687.951117
Energy at 298.15K-687.950601
HF Energy-687.951117
Nuclear repulsion energy60.593194
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 2382 2157 0.03      
2 Σ 282 255 53.76      
3 Π 107 97 15.77      
3 Π 107 97 15.77      

Unscaled Zero Point Vibrational Energy (zpe) 1439.1 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1303.2 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
0.09645

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 1.326
C2 0.000 0.000 -1.315
N3 0.000 0.000 -2.472

Atom - Atom Distances (Å)
  K1 C2 N3
K12.64103.7975
C22.64101.1565
N33.79751.1565

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 0.749      
2 C -0.218      
3 N -0.531      


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 13.212 13.212
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.007 0.000 0.000
y 0.000 -23.007 0.000
z 0.000 0.000 -30.274
Traceless
 xyz
x 3.634 0.000 0.000
y 0.000 3.634 0.000
z 0.000 0.000 -7.267
Polar
3z2-r2-14.535
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 2.003 0.000 0.000
y 0.000 2.003 0.000
z 0.000 0.000 4.127


<r2> (average value of r2) Å2
<r2> 102.425
(<r2>)1/2 10.121

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-687.958377
Energy at 298.15K-687.957695
HF Energy-687.958377
Nuclear repulsion energy64.368745
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 2312 2094 102.44      
2 Σ 322 292 62.74      
3 Π 49 44 5.98      
3 Π 49 44 5.98      

Unscaled Zero Point Vibrational Energy (zpe) 1365.8 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1236.9 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
0.11342

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 1.217
C2 0.000 0.000 -2.406
N3 0.000 0.000 -1.240

Atom - Atom Distances (Å)
  K1 C2 N3
K13.62242.4566
C23.62241.1657
N32.45661.1657

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 0.762      
2 C 0.016      
3 N -0.778      


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 12.723 12.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.864 0.000 0.000
y 0.000 -22.864 0.000
z 0.000 0.000 -31.758
Traceless
 xyz
x 4.447 0.000 0.000
y 0.000 4.447 0.000
z 0.000 0.000 -8.894
Polar
3z2-r2-17.787
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 1.874 0.000 0.000
y 0.000 1.874 0.000
z 0.000 0.000 4.099


<r2> (average value of r2) Å2
<r2> 89.744
(<r2>)1/2 9.473

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-687.958099
Energy at 298.15K-687.957785
HF Energy-687.958099
Nuclear repulsion energy66.075717
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' 2288 2072 56.17      
2 A' 342 309 46.32      
3 A' 34 30 9.88      

Unscaled Zero Point Vibrational Energy (zpe) 1331.6 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1205.9 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
ABC
3.20879 0.13516 0.12970

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 1.132 0.000
C2 0.493 -2.046 0.000
N3 -0.422 -1.320 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K13.21602.4887
C23.21601.1674
N32.48871.1674

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 42.778 K1 N3 C2 118.645
C2 K1 N3 18.577
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 0.732      
2 C -0.007      
3 N -0.724      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.068 11.978 0.000 11.978
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.106 2.159 0.000
y 2.159 -28.548 0.000
z 0.000 0.000 -23.129
Traceless
 xyz
x -0.268 2.159 0.000
y 2.159 -3.930 0.000
z 0.000 0.000 4.198
Polar
3z2-r28.396
x2-y22.441
xy2.159
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.816 -0.622 0.000
y -0.622 3.072 0.000
z 0.000 0.000 2.014


<r2> (average value of r2) Å2
<r2> 80.571
(<r2>)1/2 8.976