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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	-76.638405
Energy at 298.15K
HF Energy	-76.638405
Nuclear repulsion energy	20.273785

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.472
C2	0.000	0.000	0.728
H3	0.000	0.000	-1.535

	C1	C2	H3
C1		1.1995	1.0628
C2	1.1995		2.2623
H3	1.0628	2.2623

	hartrees
Energy at 0K	-76.638405
Energy at 298.15K	-76.636590
HF Energy	-76.638405
Nuclear repulsion energy	20.273785

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

using model chemistry: B3LYP/aug-cc-pVTZ

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3344	56.95
2	A'	2092	2024	4.58
3	A'	304	294	5.96

	C1	C2	H3
C1		1.1994	1.0628
C2	1.1994		2.2622
H3	1.0628	2.2622

Number	Element	Mulliken
1	C	-0.338
2	C	-0.107
3	H	0.445

	x	y	z	Total
	0.000	0.773	0.000	0.773
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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