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	hartrees
Energy at 0K	-115.624812
Energy at 298.15K	-115.625262
HF Energy	-115.250100
Nuclear repulsion energy	52.993789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3487	3293
2	A₁	3196	3018
3	A₁	2040	1926
4	A₁	1501	1417
5	A₁	1077	1017
6	B₁	647	611
7	B₁	421	397
8	B₁	216	204
9	B₂	3291	3107
10	B₂	1064	1004
11	B₂	556	525
12	B₂	335	316

Atom	y (Å)	z (Å)
C1	0.000	-1.265
C2	0.000	0.121
H3	0.932	-1.823
H4	-0.932	-1.823
C5	0.000	1.349
H6	0.000	2.418

	C1	C2	H3	H4	C5	H6
C1		1.3861	1.0858	1.0858	2.6147	3.6834
C2	1.3861		2.1553	2.1553	1.2286	2.2972
H3	1.0858	2.1553		1.8639	3.3061	4.3418
H4	1.0858	2.1553	1.8639		3.3061	4.3418
C5	2.6147	1.2286	3.3061	3.3061		1.0686
H6	3.6834	2.2972	4.3418	4.3418	1.0686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	25.620	C2	C1	H4	120.878
C2	C1	H5	0.000	C2	C3	H6	13.225
H4	C1	H5	120.878

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

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

States and conformations

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