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	hartrees
Energy at 0K	-116.048230
Energy at 298.15K	-116.049060
HF Energy	-116.048230
Nuclear repulsion energy	53.483594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3469	3349	65.43
2	A₁	3146	3037	2.02
3	A₁	2018	1948	0.88
4	A₁	1462	1411	1.44
5	A₁	1092	1054	1.79
6	B₁	697	672	54.68
7	B₁	462	446	51.00
8	B₁	409	395	11.89
9	B₂	3236	3124	0.77
10	B₂	1035	999	0.40
11	B₂	639	617	59.22
12	B₂	355	343	6.98

Atom	y (Å)	z (Å)
C1	0.000	-1.250
C2	0.000	0.115
C3	0.000	1.337
H4	0.929	-1.805
H5	-0.929	-1.805
H6	0.000	2.399

	C1	C2	C3	H4	H5	H6
C1		1.3648	2.5864	1.0822	1.0822	3.6484
C2	1.3648		1.2215	2.1328	2.1328	2.2836
C3	2.5864	1.2215		3.2758	3.2758	1.0621
H4	1.0822	2.1328	3.2758		1.8582	4.3048
H5	1.0822	2.1328	3.2758	1.8582		4.3048
H6	3.6484	2.2836	1.0621	4.3048	4.3048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.851
C2	C1	H5	120.851	C2	C3	H6	180.000
H4	C1	H5	118.298

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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