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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	-76.499546
Energy at 298.15K
HF Energy	-76.500523
Nuclear repulsion energy	19.662031

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.480
C2	0.000	0.000	0.740
H3	0.000	0.000	-1.556

	C1	C2	H3
C1		1.2203	1.0758
C2	1.2203		2.2960
H3	1.0758	2.2960

	hartrees
Energy at 0K	-76.500523
Energy at 298.15K	-76.498927
HF Energy	-76.500523
Nuclear repulsion energy	19.662031

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

using model chemistry: PBEPBEultrafine/6-31G*

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'	3358	3303	16.81
2	A'	1677	1650	379.74
3	A'	552	542	30.65

	C1	C2	H3
C1		1.2427	1.0797
C2	1.2427		2.2812
H3	1.0797	2.2812

Number	Element	Mulliken
1	C	-0.149
2	C	-0.066
3	H	0.215

	x	y	z	Total
	-0.009	1.150	0.000	1.150
CHELPG
AIM
ESP

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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