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	hartrees
Energy at 0K	-115.317887
Energy at 298.15K	-115.318836
HF Energy	-115.317887
Nuclear repulsion energy	53.370194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3487	3305	53.79
2	A₁	3188	3022	0.91
3	A₁	2057	1950	8.82
4	A₁	1505	1427	1.94
5	A₁	1091	1034	3.85
6	B₁	714	676	78.46
7	B₁	567	537	49.84
8	B₁	408	386	16.19
9	B₂	3286	3115	0.82
10	B₂	1082	1026	0.33
11	B₂	715	677	61.29
12	B₂	358	339	9.40

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.118
C3	0.000	1.339
H4	0.933	-1.807
H5	-0.933	-1.807
H6	0.000	2.402

	C1	C2	C3	H4	H5	H6
C1		1.3727	2.5944	1.0839	1.0839	3.6574
C2	1.3727		1.2217	2.1385	2.1385	2.2847
C3	2.5944	1.2217		3.2814	3.2814	1.0630
H4	1.0839	2.1385	3.2814		1.8662	4.3111
H5	1.0839	2.1385	3.2814	1.8662		4.3111
H6	3.6574	2.2847	1.0630	4.3111	4.3111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.587
C2	C1	H5	120.587	C2	C3	H6	180.000
H4	C1	H5	118.827

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

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

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