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	hartrees
Energy at 0K	-115.591288
Energy at 298.15K	-115.592950
HF Energy	-115.190628
Nuclear repulsion energy	57.586792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3314	3179
2	A'	3093	2967
3	A'	1721	1651
4	A'	1251	1200
5	A'	1037	994
6	A'	944	906
7	A'	570	546
8	A"	3276	3143
9	A"	1142	1095
10	A"	1043	1001
11	A"	938	899
12	A"	828	794

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.895	0.000
H2	0.751	1.656	0.000
C3	-0.038	-0.421	0.662
C4	-0.038	-0.421	-0.662
H5	-0.037	-0.986	1.586
H6	-0.037	-0.986	-1.586

	C1	H2	C3	C4	H5	H6
C1		1.0961	1.4727	1.4727	2.4598	2.4598
H2	1.0961		2.3183	2.3183	3.1805	3.1805
C3	1.4727	2.3183		1.3234	1.0830	2.3175
C4	1.4727	2.3183	1.3234		2.3175	1.0830
H5	2.4598	3.1805	1.0830	2.3175		3.1720
H6	2.4598	3.1805	2.3175	1.0830	3.1720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.300	C1	C3	H5	148.116
C1	C4	C3	63.300	C1	C4	H6	148.116
H2	C1	C3	128.370	H2	C1	C4	128.370
C3	C1	C4	53.401	C3	C4	H6	148.584
C4	C3	H5	148.584

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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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