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	hartrees
Energy at 0K	-115.626318
Energy at 298.15K	-115.626725
HF Energy	-115.250052
Nuclear repulsion energy	52.968210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3487	3321	42.23
2	A₁	3194	3042	4.49
3	A₁	2041	1944	10.05
4	A₁	1500	1429	0.01
5	A₁	1077	1026	4.84
6	B₁	643	613	44.70
7	B₁	418	398	32.48
8	B₁	192	183	30.21
9	B₂	3290	3133	3.36
10	B₂	1063	1013	0.54
11	B₂	553	527	54.46
12	B₂	334	318	0.92

Atom	y (Å)	z (Å)
H1	0.000	2.419
C2	0.000	1.350
C3	0.000	0.120
C4	0.000	-1.266
H5	0.932	-1.824
H6	-0.932	-1.824

	H1	C2	C3	C4	H5	H6
H1		1.0685	2.2985	3.6847	4.3436	4.3436
C2	1.0685		1.2300	2.6162	3.3079	3.3079
C3	2.2985	1.2300		1.3862	2.1557	2.1557
C4	3.6847	2.6162	1.3862		1.0859	1.0859
H5	4.3436	3.3079	2.1557	1.0859		1.8634
H6	4.3436	3.3079	2.1557	1.0859	1.8634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	0.000
C2	C1	H5	12.386	C2	C3	H6	154.393
H4	C1	H5	12.386

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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