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: B1B95/cc-pCVQZ

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/cc-pCVQZ
 hartrees
Energy at 0K-92.715220
Energy at 298.15K 
HF Energy-92.715220
Nuclear repulsion energy19.190753
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/cc-pCVQZ
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 2181 2181 21.94      

Unscaled Zero Point Vibrational Energy (zpe) 1090.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1090.3 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 B1B95/cc-pCVQZ
B
1.94491

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pCVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.624
N2 0.000 0.000 0.535

Atom - Atom Distances (Å)
  C1 N2
C11.1581
N21.1581

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/cc-pCVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.071      
2 N -0.071      


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 -1.381 1.381
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.908 0.000 0.000
y 0.000 -10.908 0.000
z 0.000 0.000 -10.345
Traceless
 xyz
x -0.282 0.000 0.000
y 0.000 -0.282 0.000
z 0.000 0.000 0.563
Polar
3z2-r21.126
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 2.384 0.000 0.000
y 0.000 2.384 0.000
z 0.000 0.000 3.847


<r2> (average value of r2) Å2
<r2> 11.029
(<r2>)1/2 3.321