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	hartrees
Energy at 0K	-116.030855
Energy at 298.15K	-116.031560
Nuclear repulsion energy	53.413406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3459	3342	46.93
2	A₁	3141	3035	4.61
3	A₁	2012	1944	2.72
4	A₁	1468	1418	1.03
5	A₁	1090	1054	2.06
6	B₁	668	646	49.59
7	B₁	420	406	50.01
8	B₁	373	361	10.29
9	B₂	3229	3120	3.64
10	B₂	1041	1006	0.29
11	B₂	598	578	55.23
12	B₂	348	337	4.27

Atom	y (Å)	z (Å)
C1	0.000	-1.251
C2	0.000	0.116
C3	0.000	1.338
H4	0.929	-1.810
H5	-0.929	-1.810
H6	0.000	2.402

	C1	C2	C3	H4	H5	H6
C1		1.3671	2.5895	1.0838	1.0838	3.6531
C2	1.3671		1.2224	2.1381	2.1381	2.2859
C3	2.5895	1.2224		3.2823	3.2823	1.0636
H4	1.0838	2.1381	3.2823		1.8575	4.3129
H5	1.0838	2.1381	3.2823	1.8575		4.3129
H6	3.6531	2.2859	1.0636	4.3129	4.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.029
C2	C1	H5	121.029	C2	C3	H6	180.000
H4	C1	H5	117.943

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

using model chemistry: B3LYP/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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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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Number	Element	Mulliken	ESP
1	C	-0.522	-0.476
2	C	0.042	0.238
3	C	-0.239	-0.495
4	H	0.232	0.206
5	H	0.232	0.206
6	H	0.255	0.321

<r²>	44.894
(<r²>)^1/2	6.700

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

using model chemistry: B3LYP/6-311G*

States and conformations

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