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	hartrees
Energy at 0K	-114.841877
Energy at 298.15K	-114.842871
HF Energy	-114.612930
Nuclear repulsion energy	53.307932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3545	3372	51.30
2	A₁	3224	3067	2.13
3	A₁	2364	2249	6.69
4	A₁	1544	1469	0.00
5	A₁	1029	979	10.15
6	B₁	691	657	46.56
7	B₁	602	573	72.25
8	B₁	365	347	6.02
9	B₂	3328	3166	1.42
10	B₂	1143	1087	0.00
11	B₂	835	795	56.92
12	B₂	390	371	9.35

Atom	y (Å)	z (Å)
C1	0.000	-1.266
C2	0.000	0.137
C3	0.000	1.336
H4	0.929	-1.820
H5	-0.929	-1.820
H6	0.000	2.398

	C1	C2	C3	H4	H5	H6
C1		1.4037	2.6024	1.0817	1.0817	3.6642
C2	1.4037		1.1987	2.1666	2.1666	2.2605
C3	2.6024	1.1987		3.2898	3.2898	1.0618
H4	1.0817	2.1666	3.2898		1.8589	4.3187
H5	1.0817	2.1666	3.2898	1.8589		4.3187
H6	3.6642	2.2605	1.0618	4.3187	4.3187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.769
C2	C1	H5	120.769	C2	C3	H6	180.000
H4	C1	H5	118.461

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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