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	hartrees
Energy at 0K	-115.642260
Energy at 298.15K	-115.643865
HF Energy	-115.204814
Nuclear repulsion energy	57.074626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3296	3197
2	A'	3079	2987
3	A'	1649	1600
4	A'	1210	1173
5	A'	978	948
6	A'	913	885
7	A'	549	533
8	A"	3259	3161
9	A"	1076	1043
10	A"	983	954
11	A"	886	860
12	A"	791	767

Atom	x (Å)	y (Å)	z (Å)
C1	-0.037	0.902	0.000
H2	0.753	1.671	0.000
C3	-0.037	-0.424	0.669
C4	-0.037	-0.424	-0.669
H5	-0.044	-0.996	1.597
H6	-0.044	-0.996	-1.597

	C1	H2	C3	C4	H5	H6
C1		1.1024	1.4860	1.4860	2.4802	2.4802
H2	1.1024		2.3373	2.3373	3.2088	3.2088
C3	1.4860	2.3373		1.3384	1.0892	2.3367
C4	1.4860	2.3373	1.3384		2.3367	1.0892
H5	2.4802	3.2088	1.0892	2.3367		3.1931
H6	2.4802	3.2088	2.3367	1.0892	3.1931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.235	C1	C3	H5	148.398
C1	C4	C3	63.235	C1	C4	H6	148.398
H2	C1	C3	128.496	H2	C1	C4	128.496
C3	C1	C4	53.531	C3	C4	H6	148.363
C4	C3	H5	148.363

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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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