return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H (Ethynyl radical)

using model chemistry: G3B3

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 G3B3
 hartrees
Energy at 0K-76.569457
Energy at 298.15K-76.566152
HF Energy-76.604282
Nuclear repulsion energy20.122671
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 B3LYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.476
C2 0.000 0.000 0.733
H3 0.000 0.000 -1.544

Atom - Atom Distances (Å)
  C1 C2 H3
C11.20921.0676
C21.20922.2768
H31.06762.2768

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