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	hartrees
Energy at 0K	-115.688770
Energy at 298.15K	-115.689501
Nuclear repulsion energy	53.011895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3483	3324	48.94
2	A₁	3178	3032	4.11
3	A₁	2012	1920	7.41
4	A₁	1483	1414	0.00
5	A₁	1060	1011	4.34
6	B₁	624	595	36.21
7	B₁	472	451	56.71
8	B₁	354	337	0.05
9	B₂	3280	3129	1.88
10	B₂	1046	998	1.43
11	B₂	650	620	44.51
12	B₂	338	322	5.20

Atom	y (Å)	z (Å)
C1	0.000	-1.267
C2	0.000	0.121
C3	0.000	1.349
H4	0.934	-1.817
H5	-0.934	-1.817
H6	0.000	2.414

	C1	C2	C3	H4	H5	H6
C1		1.3880	2.6155	1.0846	1.0846	3.6810
C2	1.3880		1.2276	2.1521	2.1521	2.2931
C3	2.6155	1.2276		3.3013	3.3013	1.0655
H4	1.0846	2.1521	3.3013		1.8686	4.3337
H5	1.0846	2.1521	3.3013	1.8686		4.3337
H6	3.6810	2.2931	1.0655	4.3337	4.3337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.521
C2	C1	H5	120.521	C2	C3	H6	180.000
H4	C1	H5	118.957

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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