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All results from a given calculation for CN (Cyano radical)

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-92.679666
Energy at 298.15K-92.678412
HF Energy-92.679666
Nuclear repulsion energy19.063761
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 B1B95/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2173 2081 15.11      

Unscaled Zero Point Vibrational Energy (zpe) 1086.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1040.5 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 B1B95/6-31G(2df,p)
B
1.91926

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.628
N2 0.000 0.000 0.538

Atom - Atom Distances (Å)
  C1 N2
C11.1658
N21.1658

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.038      
2 N -0.038      


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 -1.262 1.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.632 0.000 0.000
y 0.000 -10.632 0.000
z 0.000 0.000 -10.097
Traceless
 xyz
x -0.267 0.000 0.000
y 0.000 -0.267 0.000
z 0.000 0.000 0.534
Polar
3z2-r21.069
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 1.981 0.000 0.000
y 0.000 1.981 0.000
z 0.000 0.000 3.487


<r2> (average value of r2) Å2
<r2> 10.920
(<r2>)1/2 3.305