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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	-76.570487
Energy at 298.15K
HF Energy	-76.570003
Nuclear repulsion energy	20.105503

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.476
C2	0.000	0.000	0.734
H3	0.000	0.000	-1.544

	C1	C2	H3
C1		1.2097	1.0683
C2	1.2097		2.2780
H3	1.0683	2.2780

	hartrees
Energy at 0K	-76.570003
Energy at 298.15K	-76.568170
HF Energy	-76.570003
Nuclear repulsion energy	20.105503

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

using model chemistry: B3PW91/6-31G*

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'	2006	1919	124.04
2	A'	294	281	18.68
4	A'	3550	3396	32.62

	C1	C2	H3
C1		1.2128	1.0616
C2	1.2128		2.2568
H3	1.0616	2.2568

Number	Element	Mulliken
1	C	-0.132
2	C	-0.098
3	H	0.230

	x	y	z	Total
	-0.041	0.824	0.000	0.825
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/6-31G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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