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	hartrees
Energy at 0K	-115.578132
Energy at 298.15K	-115.579087
HF Energy	-115.250221
Nuclear repulsion energy	53.475294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3580	3307	48.55
2	A₁	3275	3025	2.91
3	A₁	2229	2059	11.83
4	A₁	1530	1413	0.04
5	A₁	1093	1010	9.08
6	B₁	641	592	37.94
7	B₁	546	505	75.75
8	B₁	420	388	0.90
9	B₂	3377	3119	1.56
10	B₂	1098	1015	0.56
11	B₂	732	676	55.58
12	B₂	400	369	5.37

Atom	y (Å)	z (Å)
H1	0.000	2.396
C2	0.000	1.333
C3	0.000	0.128
C4	0.000	-1.258
H5	0.928	-1.809
H6	-0.928	-1.809

	H1	C2	C3	C4	H5	H6
H1		1.0631	2.2676	3.6537	4.3063	4.3063
C2	1.0631		1.2045	2.5907	3.2762	3.2762
C3	2.2676	1.2045		1.3861	2.1483	2.1483
C4	3.6537	2.5907	1.3861		1.0796	1.0796
H5	4.3063	3.2762	2.1483	1.0796		1.8565
H6	4.3063	3.2762	2.1483	1.0796	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	0.000
C2	C1	H5	12.448	C2	C3	H6	154.401
H4	C1	H5	12.448

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

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

States and conformations

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