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	hartrees
Energy at 0K	-115.936053
Energy at 298.15K	-115.936906
HF Energy	-115.789516
Nuclear repulsion energy	53.453290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3484	3343	59.17
2	A₁	3174	3046	2.24
3	A₁	2041	1958	2.90
4	A₁	1474	1414	0.54
5	A₁	1074	1030	3.09
6	B₁	676	648	41.19
7	B₁	511	490	50.92
8	B₁	406	390	7.81
9	B₂	3272	3139	0.39
10	B₂	1043	1001	1.20
11	B₂	639	613	48.69
12	B₂	349	335	5.75

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.119
C3	0.000	1.337
H4	0.928	-1.804
H5	-0.928	-1.804
H6	0.000	2.397

	C1	C2	C3	H4	H5	H6
C1		1.3735	2.5920	1.0785	1.0785	3.6521
C2	1.3735		1.2185	2.1348	2.1348	2.2786
C3	2.5920	1.2185		3.2752	3.2752	1.0601
H4	1.0785	2.1348	3.2752		1.8567	4.3023
H5	1.0785	2.1348	3.2752	1.8567		4.3023
H6	3.6521	2.2786	1.0601	4.3023	4.3023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.595
C2	C1	H5	120.595	C2	C3	H6	180.000
H4	C1	H5	118.811

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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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