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	hartrees
Energy at 0K	-115.989347
Energy at 298.15K
HF Energy	-115.989347
Nuclear repulsion energy	58.204595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3364	3238	2.11
2	A₁	3222	3102	3.75
3	A₁	1590	1530	1.86
4	A₁	1020	982	47.63
5	A₁	845	814	18.54
6	A₂	650i	626i	0.00
7	B₁	917	883	6.83
8	B₁	509i	490i	143.37
9	B₂	3321	3197	53.23
10	B₂	1105	1064	5.60
11	B₂	934	899	11.25
12	B₂	539	518	290.90

Atom	y (Å)	z (Å)
C1	0.000	0.754
C2	0.728	-0.383
C3	-0.728	-0.383
H4	0.000	1.830
H5	1.672	-0.883
H6	-1.672	-0.883

	C1	C2	C3	H4	H5	H6
C1		1.3498	1.3498	1.0754	2.3405	2.3405
C2	1.3498		1.4551	2.3289	1.0692	2.4516
C3	1.3498	1.4551		2.3289	2.4516	1.0692
H4	1.0754	2.3289	2.3289		3.1868	3.1868
H5	2.3405	1.0692	2.4516	3.1868		3.3448
H6	2.3405	2.4516	1.0692	3.1868	3.3448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	14.413	C1	C3	H5	69.160
C1	C4	C3	18.204	C1	C4	H6	31.654
H2	C1	C3	65.234	H2	C1	C4	147.383
C3	C1	C4	147.383	C3	C4	H6	13.450
C4	C3	H5	83.573

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

	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	-0.081
2	C	-0.245
3	C	-0.245
4	H	0.175
5	H	0.198
6	H	0.198

	x	y	z	Total
	0.000	0.000	0.717	0.717
CHELPG
AIM
ESP

<r²>	33.512
(<r²>)^1/2	5.789

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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