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All results from a given calculation for C2H (Ethynyl radical)

using model chemistry: HF/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-11.376874
Energy at 298.15K-11.375305
HF Energy-11.376874
Nuclear repulsion energy9.603387
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/CEP-31G*
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 3593 3226 46.17      
2 Σ 1774 1593 1.34      
3 Π 415 373 43.01      
3 Π 415 373 43.01      

Unscaled Zero Point Vibrational Energy (zpe) 3098.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 2782.6 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/CEP-31G*
B
1.36561

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.443
C2 0.000 0.000 0.820
H3 0.000 0.000 -1.508

Atom - Atom Distances (Å)
  C1 C2 H3
C11.26231.0656
C21.26232.3278
H31.06562.3278

picture of Ethynyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.009      
2 C -0.360      
3 H 0.351      


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 -0.765 0.765
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.920 0.000 0.000
y 0.000 -12.920 0.000
z 0.000 0.000 -8.240
Traceless
 xyz
x -2.340 0.000 0.000
y 0.000 -2.340 0.000
z 0.000 0.000 4.680
Polar
3z2-r29.359
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 1.305 0.000 0.000
y 0.000 1.305 0.000
z 0.000 0.000 3.612


<r2> (average value of r2) Å2
<r2> 12.841
(<r2>)1/2 3.583