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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-114.020019
Energy at 298.15K
HF Energy	-114.020019
Nuclear repulsion energy	36.962180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1239	1187	0.00
2	Σ_u	2144	2052	893.25
3	Π_u	60	57	19.16
3	Π_u	60	57	19.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.289
C3	0.000	0.000	-1.289

	C1	C2	C3
C1		1.2885	1.2885
C2	1.2885		2.5770
C3	1.2885	2.5770

All results from a given calculation for C₃ (carbon trimer)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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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Number	Element	Mulliken
1	C	1.017
2	C	-0.508
3	C	-0.508

<r²>	31.511
(<r²>)^1/2	5.613

Number	Element	Mulliken
1	C	1.017
2	C	-0.508
3	C	-0.508

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

All results from a given calculation for C3 (carbon trimer)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for C₃ (carbon trimer)