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	hartrees
Energy at 0K	-115.860751
Energy at 298.15K	-115.861453
HF Energy	-115.743188
Nuclear repulsion energy	53.205111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3514	3335	51.05
2	A₁	3207	3044	3.55
3	A₁	2067	1962	8.15
4	A₁	1504	1427	0.02
5	A₁	1087	1032	4.26
6	B₁	657	624	47.03
7	B₁	441	419	39.40
8	B₁	366	347	21.56
9	B₂	3301	3133	2.61
10	B₂	1062	1008	0.28
11	B₂	586	556	53.00
12	B₂	356	338	1.83

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.118
C3	0.000	1.344
H4	0.929	-1.816
H5	-0.929	-1.816
H6	0.000	2.409

	C1	C2	C3	H4	H5	H6
C1		1.3771	2.6031	1.0830	1.0830	3.6678
C2	1.3771		1.2259	2.1458	2.1458	2.2906
C3	2.6031	1.2259		3.2940	3.2940	1.0647
H4	1.0830	2.1458	3.2940		1.8573	4.3259
H5	1.0830	2.1458	3.2940	1.8573		4.3259
H6	3.6678	2.2906	1.0647	4.3259	4.3259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.967
C2	C1	H5	120.967	C2	C3	H6	180.000
H4	C1	H5	118.065

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

using model chemistry: B2PLYP/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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All results from a given calculation for C3H3 (Propargyl radical)

using model chemistry: B2PLYP/6-31G*

States and conformations

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