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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	-76.573379
Energy at 298.15K
HF Energy	-76.531894
Nuclear repulsion energy	19.641280

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.474
C2	0.000	0.000	0.731
H3	0.000	0.000	-1.542

	C1	C2	H3
C1		1.2055	1.0679
C2	1.2055		2.2734
H3	1.0679	2.2734

	hartrees
Energy at 0K	-76.531894
Energy at 298.15K
HF Energy	-76.531894
Nuclear repulsion energy	19.641280

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

using model chemistry: M06-2X/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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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

Number	Element	Mulliken
1	C	-0.227
2	C	-0.011
3	H	0.238

	x	y	z	Total
	-0.172	0.821	0.000	0.839
CHELPG
AIM
ESP

<r²>	18.435
(<r²>)^1/2	4.294

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

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

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