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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Σ
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-76.507352
Energy at 298.15K
HF Energy	-76.508221
Nuclear repulsion energy	19.591656

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.482
C2	0.000	0.000	0.742
H3	0.000	0.000	-1.563

	C1	C2	H3
C1		1.2244	1.0812
C2	1.2244		2.3056
H3	1.0812	2.3056

	hartrees
Energy at 0K	-76.508221
Energy at 298.15K	-76.506620
HF Energy	-76.508221
Nuclear repulsion energy	19.591656

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	539	536	34.37
2	A'	3347	3328	20.85
3	A'	1648	1638	462.12

	C1	C2	H3
C1		1.2465	1.0857
C2	1.2465		2.2940
H3	1.0857	2.2940

Number	Element	Mulliken
1	C	0.026
2	C	-0.094
3	H	0.067

	x	y	z	Total
	0.037	1.182	0.000	1.183
CHELPG
AIM
ESP

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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