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

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-692.650939
Energy at 298.15K-692.650293
HF Energy-692.650939
Nuclear repulsion energy60.703785
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 B3PW91/6-31G*
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 2226 2129 0.59      
2 Σ 288 275 54.74      
3 Π 71 68 10.26      
3 Π 71 68 10.27      

Unscaled Zero Point Vibrational Energy (zpe) 1327.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1269.7 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 B3PW91/6-31G*
B
0.09774

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

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 -1.291
N3 0.000 0.000 -2.464

Atom - Atom Distances (Å)
  K1 C2 N3
K12.60693.7801
C22.60691.1732
N33.78011.1732

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 B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.687      
2 C -0.248      
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 12.108 12.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.902 0.000 0.000
y 0.000 -22.902 0.000
z 0.000 0.000 -30.164
Traceless
 xyz
x 3.631 0.000 0.000
y 0.000 3.631 0.000
z 0.000 0.000 -7.261
Polar
3z2-r2-14.523
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 3.222 0.000 0.001
y 0.000 3.223 0.000
z 0.001 0.000 6.588


<r2> (average value of r2) Å2
<r2> 101.222
(<r2>)1/2 10.061

Conformer 2 (C*V)

Jump to S1C1 S1C3
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-692.651201
Energy at 298.15K 
HF Energy-692.651201
Nuclear repulsion energy64.090758
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 B3PW91/6-31G*
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 2163 2069 91.78      
2 Σ 323 309 65.87      
3 Π 79i 75i 2.47      
3 Π 79i 75i 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 1164.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1113.8 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 B3PW91/6-31G*
B
0.11295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

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 -2.417
N3 0.000 0.000 -1.235

Atom - Atom Distances (Å)
  K1 C2 N3
K13.63502.4530
C23.63501.1820
N32.45301.1820

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 B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.725      
2 C -0.139      
3 N -0.586      


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 11.974 11.974
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.911 0.000 0.000
y 0.000 -22.911 0.000
z 0.000 0.000 -32.134
Traceless
 xyz
x 4.611 0.000 0.000
y 0.000 4.611 0.000
z 0.000 0.000 -9.222
Polar
3z2-r2-18.445
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 3.206 -0.000 -0.000
y -0.000 3.206 -0.000
z -0.000 -0.000 6.450


<r2> (average value of r2) Å2
<r2> 90.144
(<r2>)1/2 9.494

Conformer 3 (CS)

Jump to S1C1 S1C2
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-692.658065
Energy at 298.15K-692.657958
HF Energy-692.658065
Nuclear repulsion energy68.395486
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 B3PW91/6-31G*
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' 2146 2053 20.31      
2 A' 306 293 62.97      
3 A' 179 171 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 1315.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1258.5 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 B3PW91/6-31G*
ABC
1.88751 0.16331 0.15031

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
K1 0.000 1.045 0.000
C2 0.633 -1.590 0.000
N3 -0.543 -1.472 0.000

Atom - Atom Distances (Å)
  K1 C2 N3
K12.71002.5750
C22.71001.1821
N32.57501.1821

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 70.763 K1 N3 C2 83.552
C2 K1 N3 25.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 K 0.655      
2 C -0.163      
3 N -0.492      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.402 10.017 0.000 10.025
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.180 0.631 0.000
y 0.631 -25.824 0.000
z 0.000 0.000 -23.157
Traceless
 xyz
x -2.689 0.631 0.000
y 0.631 -0.656 0.000
z 0.000 0.000 3.345
Polar
3z2-r26.690
x2-y2-1.356
xy0.631
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.456 -0.078 0.000
y -0.078 4.419 0.000
z 0.000 0.000 3.342


<r2> (average value of r2) Å2
<r2> 71.411
(<r2>)1/2 8.451