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	hartrees
Energy at 0K	-115.634889
Energy at 298.15K	-115.636350
HF Energy	-115.204589
Nuclear repulsion energy	57.022572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3283	3283
2	A'	3076	3076
3	A'	1590	1590
4	A'	1208	1208
5	A'	975	975
6	A'	911	911
7	A'	542	542
8	A"	3243	3243
9	A"	1008	1008
10	A"	942	942
11	A"	783	783
12	A"	600	600

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.904	0.000
H2	0.754	1.673	0.000
C3	-0.037	-0.425	0.670
C4	-0.037	-0.425	-0.670
H5	-0.044	-0.997	1.597
H6	-0.044	-0.997	-1.597

	C1	H2	C3	C4	H5	H6
C1		1.1032	1.4877	1.4877	2.4827	2.4827
H2	1.1032		2.3396	2.3396	3.2118	3.2118
C3	1.4877	2.3396		1.3392	1.0900	2.3381
C4	1.4877	2.3396	1.3392		2.3381	1.0900
H5	2.4827	3.2118	1.0900	2.3381		3.1946
H6	2.4827	3.2118	2.3381	1.0900	3.1946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.249	C1	C3	H5	148.415
C1	C4	C3	63.249	C1	C4	H6	148.415
H2	C1	C3	128.508	H2	C1	C4	128.508
C3	C1	C4	53.502	C3	C4	H6	148.332
C4	C3	H5	148.332

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

using model chemistry: QCISD(TQ)/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: QCISD(TQ)/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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