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	hartrees
Energy at 0K	-115.193341
Energy at 298.15K	-115.194191
HF Energy	-115.107964
Nuclear repulsion energy	53.208502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3334	47.18
2	A₁	3188	3035	2.37
3	A₁	2072	1972	8.45
4	A₁	1524	1451	0.32
5	A₁	1060	1009	4.33
6	B₁	680	648	58.78
7	B₁	528	503	61.35
8	B₁	379	361	3.38
9	B₂	3282	3124	2.37
10	B₂	1094	1042	0.03
11	B₂	680	648	55.53
12	B₂	342	326	6.29

Atom	y (Å)	z (Å)
C1	0.000	-1.262
C2	0.000	0.121
C3	0.000	1.345
H4	0.929	-1.816
H5	-0.929	-1.816
H6	0.000	2.406

	C1	C2	C3	H4	H5	H6
C1		1.3824	2.6071	1.0822	1.0822	3.6681
C2	1.3824		1.2247	2.1483	2.1483	2.2857
C3	2.6071	1.2247		3.2954	3.2954	1.0610
H4	1.0822	2.1483	3.2954		1.8589	4.3236
H5	1.0822	2.1483	3.2954	1.8589		4.3236
H6	3.6681	2.2857	1.0610	4.3236	4.3236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.818
C2	C1	H5	120.818	C2	C3	H6	180.000
H4	C1	H5	118.364

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

using model chemistry: B2PLYP=FULL/3-21G

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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