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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	-76.505311
Energy at 298.15K
HF Energy	-76.505995
Nuclear repulsion energy	19.761333

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.478
C2	0.000	0.000	0.737
H3	0.000	0.000	-1.550

	C1	C2	H3
C1		1.2154	1.0720
C2	1.2154		2.2874
H3	1.0720	2.2874

	hartrees
Energy at 0K	-76.505995
Energy at 298.15K	-76.504390
HF Energy	-76.505995
Nuclear repulsion energy	19.761333

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

using model chemistry: PBEPBE/6-31G(2df,p)

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'	3384	3349	18.84
2	A'	1666	1649	444.25
3	A'	534	529	40.54

	C1	C2	H3
C1		1.2358	1.0754
C2	1.2358		2.2792
H3	1.0754	2.2792

Number	Element	Mulliken
1	C	-0.036
2	C	-0.177
3	H	0.212

	x	y	z	Total
	0.033	1.144	0.000	1.145
CHELPG
AIM
ESP

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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