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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 2Σ
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-76.437252
Energy at 298.15K 
Nuclear repulsion energy 
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 CCSD(T)/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p) Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.478
C2 0.000 0.000 0.735
H3 0.000 0.000 -1.542

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21351.0640
C21.21352.2775
H31.06402.2775

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
Charges, Dipole, Quadrupole and Polarizability