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	hartrees
Energy at 0K	-115.728497
Energy at 298.15K	-115.730166
HF Energy	-115.233754
Nuclear repulsion energy	57.790949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3305	3222
2	A'	3097	3019
3	A'	1637	1595
4	A'	1228	1197
5	A'	995	969
6	A'	926	902
7	A'	593	578
8	A"	3268	3186
9	A"	1100	1073
10	A"	988	963
11	A"	909	886
12	A"	854	832

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.892	0.000
H2	0.742	1.652	0.000
C3	-0.037	-0.420	0.660
C4	-0.037	-0.420	-0.660
H5	-0.039	-0.982	1.577
H6	-0.039	-0.982	-1.577

	C1	H2	C3	C4	H5	H6
C1		1.0882	1.4690	1.4690	2.4496	2.4496
H2	1.0882		2.3102	2.3102	3.1680	3.1680
C3	1.4690	2.3102		1.3195	1.0757	2.3063
C4	1.4690	2.3102	1.3195		2.3063	1.0757
H5	2.4496	3.1680	1.0757	2.3063		3.1540
H6	2.4496	3.1680	2.3063	1.0757	3.1540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.314	C1	C3	H5	148.176
C1	C4	C3	63.314	C1	C4	H6	148.176
H2	C1	C3	128.605	H2	C1	C4	128.605
C3	C1	C4	53.372	C3	C4	H6	148.510
C4	C3	H5	148.510

All results from a given calculation for C₃H₃ (cyclopropenyl radical)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D3H)

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
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All results from a given calculation for C3H3 (cyclopropenyl radical)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)