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	hartrees
Energy at 0K	-115.927635
Energy at 298.15K	-115.928346
Nuclear repulsion energy	52.793634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3424	3398	45.53
2	A₁	3087	3063	5.52
3	A₁	1987	1972	2.39
4	A₁	1463	1452	1.12
5	A₁	1083	1075	1.54
6	B₁	708	702	62.15
7	B₁	425	421	6.23
8	B₁	366	363	59.84
9	B₂	3173	3149	8.70
10	B₂	1039	1031	0.00
11	B₂	582	577	64.82
12	B₂	354	351	2.12

Atom	y (Å)	z (Å)
C1	0.000	-1.264
C2	0.000	0.113
C3	0.000	1.357
H4	0.933	-1.833
H5	-0.933	-1.833
H6	0.000	2.428

	C1	C2	C3	H4	H5	H6
C1		1.3775	2.6216	1.0928	1.0928	3.6924
C2	1.3775		1.2442	2.1587	2.1587	2.3149
C3	2.6216	1.2442		3.3245	3.3245	1.0707
H4	1.0928	2.1587	3.3245		1.8657	4.3626
H5	1.0928	2.1587	3.3245	1.8657		4.3626
H6	3.6924	2.3149	1.0707	4.3626	4.3626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.393
C2	C1	H5	121.393	C2	C3	H6	180.000
H4	C1	H5	117.214

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

using model chemistry: BLYP/6-31G

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	-0.329
2	C	0.169
3	C	-0.325
4	H	0.143
5	H	0.143
6	H	0.200

	x	y	z	Total
	0.000	0.000	0.023	0.023
CHELPG
AIM
ESP

<r²>	45.541
(<r²>)^1/2	6.748

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

using model chemistry: BLYP/6-31G

States and conformations

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