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	hartrees
Energy at 0K	-76.186471
Energy at 298.15K	-76.185052
HF Energy	-76.186471
Nuclear repulsion energy	20.136226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3482	3360	51.11
2	Σ	2104	2030	5.98
3	Π	498	481	1.89
3	Π	498	480	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.476
C2	0.000	0.000	0.733
H3	0.000	0.000	-1.540

	C1	C2	H3
C1		1.2093	1.0632
C2	1.2093		2.2725
H3	1.0632	2.2725

Number	Element	Mulliken
1	C	-0.205
2	C	-0.055
3	H	0.260

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

using model chemistry: B3LYP/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z
x	1.459	-0.000	0.002
y	-0.000	1.459	-0.000
z	0.002	-0.000	3.361

<r²>	13.859
(<r²>)^1/2	3.723

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

using model chemistry: B3LYP/3-21G

States and conformations

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