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	hartrees
Energy at 0K	-115.775612
Energy at 298.15K	-115.777366
HF Energy	-115.234279
Nuclear repulsion energy	58.015829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3333	3209
2	A'	3119	3003
3	A'	1784	1718
4	A'	1264	1217
5	A'	1001	964
6	A'	934	899
7	A'	608	585
8	A"	3496	3367
9	A"	2381	2293
10	A"	1080	1040
11	A"	991	954
12	A"	855	823

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.887	0.000
H2	0.732	1.649	0.000
C3	-0.037	-0.418	0.659
C4	-0.037	-0.418	-0.659
H5	-0.036	-0.977	1.572
H6	-0.036	-0.977	-1.572

	C1	H2	C3	C4	H5	H6
C1		1.0828	1.4617	1.4617	2.4384	2.4384
H2	1.0828		2.3017	2.3017	3.1557	3.1557
C3	1.4617	2.3017		1.3174	1.0711	2.3000
C4	1.4617	2.3017	1.3174		2.3000	1.0711
H5	2.4384	3.1557	1.0711	2.3000		3.1448
H6	2.4384	3.1557	2.3000	1.0711	3.1448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.215	C1	C3	H5	148.237
C1	C4	C3	63.215	C1	C4	H6	148.237
H2	C1	C3	128.927	H2	C1	C4	128.927
C3	C1	C4	53.571	C3	C4	H6	148.548
C4	C3	H5	148.548

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

using model chemistry: MP4=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: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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