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: HF/TZVP

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 HF/TZVP
 hartrees
Energy at 0K-92.233475
Energy at 298.15K-92.232220
HF Energy-92.233475
Nuclear repulsion energy19.306080
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/TZVP
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 2004 1821 14.67      

Unscaled Zero Point Vibrational Energy (zpe) 1001.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 910.4 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/TZVP
B
1.96836

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.620
N2 0.000 0.000 0.531

Atom - Atom Distances (Å)
  C1 N2
C11.1512
N21.1512

picture of Cyano radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.128      
2 N -0.128      


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 -2.242 2.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.912 0.000 0.000
y 0.000 -10.912 0.000
z 0.000 0.000 -10.571
Traceless
 xyz
x -0.171 0.000 0.000
y 0.000 -0.171 0.000
z 0.000 0.000 0.342
Polar
3z2-r20.683
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 1.364 0.000 0.000
y 0.000 1.364 0.000
z 0.000 0.000 2.614


<r2> (average value of r2) Å2
<r2> 11.026
(<r2>)1/2 3.321