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

Conformer 1 (C*V)

Jump to S1C2 S1C3
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-252.664022
Energy at 298.15K-252.663630
HF Energy-252.664022
Nuclear repulsion energy47.196854
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 2411 2176 1.10      
2 Σ 407 367 58.03      
3 Π 176 159 21.24      
3 Π 176 159 21.24      

Unscaled Zero Point Vibrational Energy (zpe) 1585.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1430.9 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
0.15856

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)
C1 0.000 0.000 -0.676
N2 0.000 0.000 -1.829
Na3 0.000 0.000 1.533

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.15372.2085
N21.15373.3623
Na32.20853.3623

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.151      
2 N -0.510      
3 Na 0.660      


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 10.697 10.697
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.904 0.000 0.000
y 0.000 -16.904 0.000
z 0.000 0.000 -13.509
Traceless
 xyz
x -1.697 0.000 0.000
y 0.000 -1.697 0.000
z 0.000 0.000 3.394
Polar
3z2-r26.789
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 1.995 0.000 0.000
y 0.000 1.995 0.000
z 0.000 0.000 4.061


<r2> (average value of r2) Å2
<r2> 61.864
(<r2>)1/2 7.865

Conformer 2 (CS)

Jump to S1C1 S1C3
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-252.673747
Energy at 298.15K-252.673384
HF Energy-252.673747
Nuclear repulsion energy49.770020
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' 2304 2080 150.40      
2 A' 480 433 67.61      
3 A' 64 58 11.38      

Unscaled Zero Point Vibrational Energy (zpe) 1423.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1285.2 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
0.18609

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.186 1.091 0.000
N2 0.000 1.191 0.000
Na3 -0.647 -1.353 0.000

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.19063.0557
N21.19062.6251
Na33.05572.6251

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 99.472 C1 Na3 N2 22.602
N2 C1 Na3 57.926
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 C 0.092      
2 N -0.735      
3 Na 0.643      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.002 -10.171 0.000 10.171
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.231 0.001 0.000
y 0.001 -16.754 0.000
z 0.000 0.000 -16.754
Traceless
 xyz
x 1.522 0.001 0.000
y 0.001 -0.761 0.000
z 0.000 0.000 -0.761
Polar
3z2-r2-1.522
x2-y21.522
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.991 -0.000 0.000
y -0.000 1.883 0.000
z 0.000 0.000 1.883


<r2> (average value of r2) Å2
<r2> 54.487
(<r2>)1/2 7.382

Conformer 3 (C*V)

Jump to S1C1 S1C2
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-252.673747
Energy at 298.15K-252.673031
HF Energy-252.673747
Nuclear repulsion energy49.769463
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 2305 2080 150.38      
2 Σ 480 433 67.61      
3 Π 62 56 11.38      
3 Π 62 56 11.38      

Unscaled Zero Point Vibrational Energy (zpe) 1454.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1312.6 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
0.18608

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)
C1 0.000 0.000 -1.815
N2 0.000 0.000 -0.648
Na3 0.000 0.000 1.402

Atom - Atom Distances (Å)
  C1 N2 Na3
C11.16713.2176
N21.16712.0504
Na33.21762.0504

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.092      
2 N -0.735      
3 Na 0.643      


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 10.172 10.172
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.753 0.000 0.000
y 0.000 -16.753 0.000
z 0.000 0.000 -15.231
Traceless
 xyz
x -0.761 0.000 0.000
y 0.000 -0.761 0.000
z 0.000 0.000 1.522
Polar
3z2-r23.044
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 1.883 0.000 0.000
y 0.000 1.883 0.000
z 0.000 0.000 3.991


<r2> (average value of r2) Å2
<r2> 54.490
(<r2>)1/2 7.382