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	hartrees
Energy at 0K	-115.751304
Energy at 298.15K	-115.752987
HF Energy	-115.234942
Nuclear repulsion energy	58.268194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3177	0.98
2	A'	3143	2980	41.36
3	A'	1681	1593	0.98
4	A'	1261	1196	6.65
5	A'	1008	956	18.72
6	A'	945	896	3.56
7	A'	629	596	69.07
8	A"	3297	3126	2.24
9	A"	1080	1024	22.33
10	A"	1015	963	6.32
11	A"	895	849	0.34
12	A"	803	761	23.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.884	0.000
H2	0.725	1.651	0.000
C3	-0.036	-0.417	0.654
C4	-0.036	-0.417	-0.654
H5	-0.041	-0.973	1.567
H6	-0.041	-0.973	-1.567

	C1	H2	C3	C4	H5	H6
C1		1.0806	1.4560	1.4560	2.4296	2.4296
H2	1.0806		2.2988	2.2988	3.1511	3.1511
C3	1.4560	2.2988		1.3079	1.0688	2.2892
C4	1.4560	2.2988	1.3079		2.2892	1.0688
H5	2.4296	3.1511	1.0688	2.2892		3.1334
H6	2.4296	3.1511	2.2892	1.0688	3.1334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.310	C1	C3	H5	148.043
C1	C4	C3	63.310	C1	C4	H6	148.043
H2	C1	C3	129.397	H2	C1	C4	129.397
C3	C1	C4	53.380	C3	C4	H6	148.645
C4	C3	H5	148.645

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

using model chemistry: CCSD=FULL/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=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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