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All results from a given calculation for NaCN (Sodium 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 yes CS 1A
1 3 no C*V 1Σ

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-254.191781
Energy at 298.15K-254.191201
HF Energy-254.191781
Nuclear repulsion energy46.720863
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 2431 2198 0.12      
2 Σ 368 332 65.30      
3 Π 129 117 16.25      
3 Π 129 117 16.25      

Unscaled Zero Point Vibrational Energy (zpe) 1528.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1382.3 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/6-311G*
B
0.15277

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)
C1 0.000 0.000 -0.709
N2 0.000 0.000 -1.852
Na3 0.000 0.000 1.565

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.14332.2742
N21.14333.4175
Na32.27423.4175

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.351      
2 N -0.398      
3 Na 0.750      


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 11.276 11.276
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 -13.330
Traceless
 xyz
x -1.775 0.000 0.000
y 0.000 -1.775 0.000
z 0.000 0.000 3.550
Polar
3z2-r27.101
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 2.173 0.000 0.000
y 0.000 2.173 0.000
z 0.000 0.000 4.297


<r2> (average value of r2) Å2
<r2> 63.784
(<r2>)1/2 7.987

Conformer 2 (CS)

Jump to S1C1 S1C3
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-254.199027
Energy at 298.15K-254.198717
HF Energy-254.199027
Nuclear repulsion energy51.582782
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' 2316 2094 68.25      
2 A' 408 369 59.80      
3 A' 128 116 14.08      

Unscaled Zero Point Vibrational Energy (zpe) 1426.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1289.8 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/6-311G*
ABC
2.16417 0.26080 0.23275

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)
C1 1.127 0.773 0.000
N2 0.000 1.027 0.000
Na3 -0.615 -1.075 0.000

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.15592.5396
N21.15592.1904
Na32.53962.1904

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 93.574 C1 Na3 N2 27.017
N2 C1 Na3 59.410
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 C -0.158      
2 N -0.533      
3 Na 0.691      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.744 -8.029 0.000 9.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.748 2.873 0.000
y 2.873 -13.663 0.000
z 0.000 0.000 -16.969
Traceless
 xyz
x -4.432 2.873 0.000
y 2.873 4.696 0.000
z 0.000 0.000 -0.263
Polar
3z2-r2-0.527
x2-y2-6.085
xy2.873
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.578 -0.039 0.000
y -0.039 2.749 0.000
z 0.000 0.000 2.322


<r2> (average value of r2) Å2
<r2> 45.957
(<r2>)1/2 6.779

Conformer 3 (C*V)

Jump to S1C1 S1C2
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-254.197940
Energy at 298.15K-254.197140
HF Energy-254.197940
Nuclear repulsion energy49.117483
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 2109 169.91      
2 Σ 422 382 75.43      
3 Π 53 48 8.63      
3 Π 53 48 8.63      

Unscaled Zero Point Vibrational Energy (zpe) 1429.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1293.0 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*
B
0.17837

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)
C1 0.000 0.000 -1.838
N2 0.000 0.000 -0.683
Na3 0.000 0.000 1.437

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.15583.2753
N21.15582.1196
Na33.27532.1196

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.149      
2 N -0.643      
3 Na 0.793      


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 10.934 10.934
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.758 0.000 0.000
y 0.000 -16.758 0.000
z 0.000 0.000 -15.403
Traceless
 xyz
x -0.677 0.000 0.000
y 0.000 -0.677 0.000
z 0.000 0.000 1.354
Polar
3z2-r22.709
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 2.110 0.000 0.000
y 0.000 2.110 0.000
z 0.000 0.000 4.127


<r2> (average value of r2) Å2
<r2> 56.437
(<r2>)1/2 7.512