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	hartrees
Energy at 0K	-115.633077
Energy at 298.15K	-115.634850
HF Energy	-115.204502
Nuclear repulsion energy	57.026541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3941	3850
2	A'	3109	3037
3	A'	2857	2791
4	A'	1150	1123
5	A'	954	932
6	A'	940	918
7	A'	574	561
8	A"	4708	4599
9	A"	2988	2919
10	A"	2051	2004
11	A"	1713	1674
12	A"	928	907

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.902	0.000
H2	0.755	1.671	0.000
C3	-0.037	-0.424	0.670
C4	-0.037	-0.424	-0.670
H5	-0.043	-0.997	1.598
H6	-0.043	-0.997	-1.598

	C1	H2	C3	C4	H5	H6
C1		1.1034	1.4864	1.4864	2.4820	2.4820
H2	1.1034		2.3378	2.3378	3.2102	3.2102
C3	1.4864	2.3378		1.3410	1.0901	2.3398
C4	1.4864	2.3378	1.3410		2.3398	1.0901
H5	2.4820	3.2102	1.0901	2.3398		3.1964
H6	2.4820	3.2102	2.3398	1.0901	3.1964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.187	C1	C3	H5	148.483
C1	C4	C3	63.187	C1	C4	H6	148.483
H2	C1	C3	128.430	H2	C1	C4	128.430
C3	C1	C4	53.626	C3	C4	H6	148.328
C4	C3	H5	148.328

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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