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All results from a given calculation for NaCN (Sodium Cyanide)

using model chemistry: HF/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 yes CS 1A
1 3 no C*V 1Σ

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-254.118096
Energy at 298.15K-254.117656
HF Energy-254.118096
Nuclear repulsion energy46.748946
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/6-31G
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 2381 2149 0.36      
2 Σ 384 346 65.07      
3 Π 168 152 17.03      
3 Π 168 152 17.03      

Unscaled Zero Point Vibrational Energy (zpe) 1550.0 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 1399.5 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 HF/6-31G
B
0.15523

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.686
N2 0.000 0.000 -1.847
Na3 0.000 0.000 1.550

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.16182.2353
N21.16183.3971
Na32.23533.3971

picture of Sodium Cyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 Na3 0.000 C1 Na3 N2 0.000
N2 C1 Na3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.249      
2 N -0.469      
3 Na 0.718      


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 11.177 11.177
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.880 0.000 0.000
y 0.000 -16.880 0.000
z 0.000 0.000 -14.106
Traceless
 xyz
x -1.387 0.000 0.000
y 0.000 -1.387 0.000
z 0.000 0.000 2.774
Polar
3z2-r25.548
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 1.886 0.000 0.000
y 0.000 1.886 0.000
z 0.000 0.000 4.320


<r2> (average value of r2) Å2
<r2> 63.094
(<r2>)1/2 7.943

Conformer 2 (CS)

Jump to S1C1 S1C3
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-254.125563
Energy at 298.15K-254.125293
HF Energy-254.125563
Nuclear repulsion energy49.164014
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/6-31G
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' 2282 2061 155.41      
2 A' 445 402 73.16      
3 A' 133 120 18.24      

Unscaled Zero Point Vibrational Energy (zpe) 1430.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 1291.3 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/6-31G
B
0.18088

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 1.837 0.000
N2 0.000 0.662 0.000
Na3 -0.001 -1.424 0.000

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.17473.2608
N21.17472.0861
Na33.26082.0861

picture of Sodium Cyanide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 Na3 179.915 C1 Na3 N2 0.030
N2 C1 Na3 0.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.021      
2 N -0.763      
3 Na 0.784      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.009 -10.473 0.000 10.473
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.715 -0.003 0.000
y -0.003 -14.958 0.000
z 0.000 0.000 -16.715
Traceless
 xyz
x -0.879 -0.003 0.000
y -0.003 1.757 0.000
z 0.000 0.000 -0.879
Polar
3z2-r2-1.757
x2-y2-1.757
xy-0.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.768 0.004 0.000
y 0.004 4.042 0.000
z 0.000 0.000 1.768


<r2> (average value of r2) Å2
<r2> 55.690
(<r2>)1/2 7.463

Conformer 3 (C*V)

Jump to S1C1 S1C2
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-254.125563
Energy at 298.15K-254.125063
HF Energy-254.125563
Nuclear repulsion energy49.166225
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/6-31G
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 2283 2061 155.38      
2 Σ 445 402 73.16      
3 Π 132 119 18.24      
3 Π 132 119 18.24      

Unscaled Zero Point Vibrational Energy (zpe) 1495.5 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 1350.3 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/6-31G
B
0.18089

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.837
N2 0.000 0.000 -0.662
Na3 0.000 0.000 1.424

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.17463.2606
N21.17462.0861
Na33.26062.0861

picture of Sodium Cyanide state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 Na3 180.000 C1 Na3 N2 0.000
N2 C1 Na3 0.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.021      
2 N -0.763      
3 Na 0.784      


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 10.474 10.474
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.715 0.000 0.000
y 0.000 -16.715 0.000
z 0.000 0.000 -14.959
Traceless
 xyz
x -0.878 0.000 0.000
y 0.000 -0.878 0.000
z 0.000 0.000 1.756
Polar
3z2-r23.512
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 1.768 0.000 0.000
y 0.000 1.768 0.000
z 0.000 0.000 4.041


<r2> (average value of r2) Å2
<r2> 55.687
(<r2>)1/2 7.462