return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-92.152728
Energy at 298.15K-92.151474
HF Energy-92.152728
Nuclear repulsion energy18.810049
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 B3PW91/3-21G
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 2098 2016 17.66      

Unscaled Zero Point Vibrational Energy (zpe) 1048.8 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1008.1 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 B3PW91/3-21G
B
1.86851

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.636
N2 0.000 0.000 0.545

Atom - Atom Distances (Å)
  C1 N2
C11.1816
N21.1816

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.304      
2 N -0.304      


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 -1.153 1.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.715 0.000 0.000
y 0.000 -10.715 0.000
z 0.000 0.000 -10.735
Traceless
 xyz
x 0.010 0.000 0.000
y 0.000 0.010 0.000
z 0.000 0.000 -0.020
Polar
3z2-r2-0.040
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 1.608 0.000 0.000
y 0.000 1.608 0.000
z 0.000 0.000 3.269


<r2> (average value of r2) Å2
<r2> 11.207
(<r2>)1/2 3.348