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	hartrees
Energy at 0K	-116.020760
Energy at 298.15K	-116.021443
HF Energy	-116.020760
Nuclear repulsion energy	53.345058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3372	52.97
2	A₁	3148	3038	3.45
3	A₁	2007	1937	5.83
4	A₁	1466	1415	0.15
5	A₁	1091	1053	2.45
6	B₁	661	638	38.76
7	B₁	428	413	33.90
8	B₁	352	339	18.90
9	B₂	3240	3127	2.38
10	B₂	1033	996	1.25
11	B₂	598	578	49.15
12	B₂	344	332	2.13

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.116
C3	0.000	1.341
H4	0.932	-1.809
H5	-0.932	-1.809
H6	0.000	2.404

	C1	C2	C3	H4	H5	H6
C1		1.3711	2.5956	1.0843	1.0843	3.6588
C2	1.3711		1.2244	2.1390	2.1390	2.2877
C3	2.5956	1.2244		3.2847	3.2847	1.0633
H4	1.0843	2.1390	3.2847		1.8640	4.3149
H5	1.0843	2.1390	3.2847	1.8640		4.3149
H6	3.6588	2.2877	1.0633	4.3149	4.3149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.737
C2	C1	H5	120.737	C2	C3	H6	180.000
H4	C1	H5	118.525

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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