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	hartrees
Energy at 0K	-115.663896
Energy at 298.15K	-115.664300
HF Energy	-115.255861
Nuclear repulsion energy	52.956729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3505	3325
2	A₁	3220	3054
3	A₁	2028	1924
4	A₁	1508	1430
5	A₁	1073	1018
6	B₁	633	600
7	B₁	414	393
8	B₁	203	192
9	B₂	3323	3152
10	B₂	1058	1003
11	B₂	547	518
12	B₂	322	305

Atom	y (Å)	z (Å)
C1	0.000	-1.268
C2	0.000	0.119
C3	0.000	1.352
H4	0.929	-1.821
H5	-0.929	-1.821
H6	0.000	2.417

	C1	C2	C3	H4	H5	H6
C1		1.3869	2.6201	1.0810	1.0810	3.6845
C2	1.3869		1.2332	2.1508	2.1508	2.2976
C3	2.6201	1.2332		3.3063	3.3063	1.0644
H4	1.0810	2.1508	3.3063		1.8576	4.3381
H5	1.0810	2.1508	3.3063	1.8576		4.3381
H6	3.6845	2.2976	1.0644	4.3381	4.3381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.769
C2	C1	H5	120.769	C2	C3	H6	180.000
H4	C1	H5	118.462

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

using model chemistry: CCSD(T)/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: CCSD(T)/6-31G**

States and conformations

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