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	hartrees
Energy at 0K	-115.665926
Energy at 298.15K	-115.666410
HF Energy	-115.273013
Nuclear repulsion energy	52.993527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3311	41.88
2	A₁	3163	3028	4.31
3	A₁	2010	1925	7.35
4	A₁	1480	1417	0.23
5	A₁	1060	1014	4.38
6	B₁	628	602	44.61
7	B₁	418	400	47.18
8	B₁	235	225	16.05
9	B₂	3263	3124	2.39
10	B₂	1050	1005	0.72
11	B₂	577	552	52.51
12	B₂	334	319	3.50

Atom	y (Å)	z (Å)
C1	0.000	-1.266
C2	0.000	0.121
C3	0.000	1.349
H4	0.933	-1.820
H5	-0.933	-1.820
H6	0.000	2.416

	C1	C2	C3	H4	H5	H6
C1		1.3877	2.6157	1.0854	1.0854	3.6826
C2	1.3877		1.2280	2.1544	2.1544	2.2949
C3	2.6157	1.2280		3.3043	3.3043	1.0669
H4	1.0854	2.1544	3.3043		1.8666	4.3382
H5	1.0854	2.1544	3.3043	1.8666		4.3382
H6	3.6826	2.2949	1.0669	4.3382	4.3382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.695
C2	C1	H5	120.695	C2	C3	H6	180.000
H4	C1	H5	118.611

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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