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	hartrees
Energy at 0K	-115.766258
Energy at 298.15K	-115.767938
HF Energy	-115.236115
Nuclear repulsion energy	58.269201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3168	1.51
2	A'	3148	2993	36.96
3	A'	1679	1597	1.65
4	A'	1259	1197	6.04
5	A'	998	949	17.50
6	A'	948	902	2.47
7	A'	631	600	69.09
8	A"	3268	3108	3.11
9	A"	1075	1022	21.78
10	A"	1013	963	6.19
11	A"	900	856	0.19
12	A"	795	756	24.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.883	0.000
H2	0.725	1.651	0.000
C3	-0.036	-0.417	0.654
C4	-0.036	-0.417	-0.654
H5	-0.042	-0.974	1.567
H6	-0.042	-0.974	-1.567

	C1	H2	C3	C4	H5	H6
C1		1.0806	1.4556	1.4556	2.4300	2.4300
H2	1.0806		2.2983	2.2983	3.1515	3.1515
C3	1.4556	2.2983		1.3080	1.0695	2.2898
C4	1.4556	2.2983	1.3080		2.2898	1.0695
H5	2.4300	3.1515	1.0695	2.2898		3.1341
H6	2.4300	3.1515	2.2898	1.0695	3.1341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.303	C1	C3	H5	148.071
C1	C4	C3	63.303	C1	C4	H6	148.071
H2	C1	C3	129.368	H2	C1	C4	129.368
C3	C1	C4	53.395	C3	C4	H6	148.624
C4	C3	H5	148.624

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

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

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