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	hartrees
Energy at 0K	-115.574021
Energy at 298.15K	-115.575643
HF Energy	-115.197986
Nuclear repulsion energy	57.274273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3337	3337
2	A'	3124	3124
3	A'	1624	1624
4	A'	1259	1259
5	A'	1011	1011
6	A'	921	921
7	A'	599	599
8	A"	3295	3295
9	A"	1051	1051
10	A"	980	980
11	A"	853	853
12	A"	770	770

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	0.896	0.000
H2	0.757	1.661	0.000
C3	-0.038	-0.421	0.668
C4	-0.038	-0.421	-0.668
H5	-0.038	-0.993	1.595
H6	-0.038	-0.993	-1.595

	C1	H2	C3	C4	H5	H6
C1		1.1027	1.4771	1.4771	2.4723	2.4723
H2	1.1027		2.3265	2.3265	3.1966	3.1966
C3	1.4771	2.3265		1.3366	1.0887	2.3342
C4	1.4771	2.3265	1.3366		2.3342	1.0887
H5	2.4723	3.1966	1.0887	2.3342		3.1895
H6	2.4723	3.1966	2.3342	1.0887	3.1895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.101	C1	C3	H5	148.584
C1	C4	C3	63.101	C1	C4	H6	148.584
H2	C1	C3	128.206	H2	C1	C4	128.206
C3	C1	C4	53.798	C3	C4	H6	148.315
C4	C3	H5	148.315

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

using model chemistry: ROMP2/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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Number	Element	Mulliken
1	C	-0.049
2	H	0.051
3	C	-0.057
4	C	-0.057
5	H	0.056
6	H	0.056

<r²>	33.873
(<r²>)^1/2	5.820

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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