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	hartrees
Energy at 0K	-115.681578
Energy at 298.15K	-115.682601
HF Energy	-115.273041
Nuclear repulsion energy	53.508818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3546	3359	58.83
2	A₁	3232	3061	1.76
3	A₁	2376	2250	4.30
4	A₁	1493	1414	0.31
5	A₁	1059	1003	9.89
6	B₁	667	632	38.58
7	B₁	587	556	66.09
8	B₁	424	402	14.96
9	B₂	3347	3170	0.14
10	B₂	1082	1024	0.47
11	B₂	780	738	52.31
12	B₂	400	379	9.45

Atom	y (Å)	z (Å)
C1	0.000	-1.260
C2	0.000	0.133
C3	0.000	1.330
H4	0.931	-1.807
H5	-0.931	-1.807
H6	0.000	2.393

	C1	C2	C3	H4	H5	H6
C1		1.3928	2.5899	1.0800	1.0800	3.6529
C2	1.3928		1.1971	2.1522	2.1522	2.2601
C3	2.5899	1.1971		3.2728	3.2728	1.0630
H4	1.0800	2.1522	3.2728		1.8617	4.3025
H5	1.0800	2.1522	3.2728	1.8617		4.3025
H6	3.6529	2.2601	1.0630	4.3025	4.3025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.474
C2	C1	H5	120.474	C2	C3	H6	180.000
H4	C1	H5	119.053

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

using model chemistry: MP2=FULL/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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HF vs MP2 Bad vib. Calc. vs exp. 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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=FULL/6-311G*

States and conformations

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