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	hartrees
Energy at 0K	-76.151744
Energy at 298.15K	-76.150404
HF Energy	-76.151744
Nuclear repulsion energy	20.112626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3486	3344	52.37
2	Σ	2099	2014	5.50
3	Π	561	538	12.59
3	Π	549	527	10.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.477
C2	0.000	0.000	0.734
H3	0.000	0.000	-1.541

	C1	C2	H3
C1		1.2108	1.0644
C2	1.2108		2.2752
H3	1.0644	2.2752

Number	Element	Mulliken
1	C	-0.234
2	C	-0.054
3	H	0.288

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

using model chemistry: B3PW91/3-21G*

States and conformations

	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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	x	y	z
x	1.295	-0.004	-0.002
y	-0.004	1.268	-0.003
z	-0.002	-0.003	3.379

<r²>	13.881
(<r²>)^1/2	3.726

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

using model chemistry: B3PW91/3-21G*

States and conformations

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