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	hartrees
Energy at 0K	-115.852200
Energy at 298.15K	-115.853869
HF Energy	-115.704392
Nuclear repulsion energy	58.048598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3343	0.16
2	A'	3106	3106	51.82
3	A'	1658	1658	0.24
4	A'	1253	1253	8.74
5	A'	1017	1017	18.43
6	A'	945	945	4.28
7	A'	643	643	52.03
8	A"	3298	3298	1.20
9	A"	1063	1063	26.07
10	A"	995	995	3.83
11	A"	900	900	0.03
12	A"	776	776	20.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.887	0.000
H2	0.744	1.647	0.000
C3	-0.037	-0.418	0.656
C4	-0.037	-0.418	-0.656
H5	-0.039	-0.979	1.572
H6	-0.039	-0.979	-1.572

	C1	H2	C3	C4	H5	H6
C1		1.0895	1.4606	1.4606	2.4404	2.4404
H2	1.0895		2.3027	2.3027	3.1591	3.1591
C3	1.4606	2.3027		1.3127	1.0742	2.2981
C4	1.4606	2.3027	1.3127		2.2981	1.0742
H5	2.4404	3.1591	1.0742	2.2981		3.1441
H6	2.4404	3.1591	2.2981	1.0742	3.1441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.297	C1	C3	H5	148.229
C1	C4	C3	63.297	C1	C4	H6	148.229
H2	C1	C3	128.510	H2	C1	C4	128.510
C3	C1	C4	53.407	C3	C4	H6	148.474
C4	C3	H5	148.474

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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