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	hartrees
Energy at 0K	-115.366817
Energy at 298.15K	-115.367715
HF Energy	-115.366817
Nuclear repulsion energy	53.336095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3486	3364	50.06
2	A₁	3158	3047	1.86
3	A₁	2040	1969	5.78
4	A₁	1505	1452	1.12
5	A₁	1092	1054	2.49
6	B₁	704	680	66.28
7	B₁	517	499	50.20
8	B₁	409	395	10.48
9	B₂	3245	3131	2.52
10	B₂	1072	1034	0.12
11	B₂	687	663	57.00
12	B₂	352	340	6.43

Atom	y (Å)	z (Å)
C1	0.000	-1.253
C2	0.000	0.115
C3	0.000	1.341
H4	0.929	-1.812
H5	-0.929	-1.812
H6	0.000	2.403

	C1	C2	C3	H4	H5	H6
C1		1.3683	2.5943	1.0845	1.0845	3.6559
C2	1.3683		1.2260	2.1396	2.1396	2.2876
C3	2.5943	1.2260		3.2873	3.2873	1.0616
H4	1.0845	2.1396	3.2873		1.8589	4.3160
H5	1.0845	2.1396	3.2873	1.8589		4.3160
H6	3.6559	2.2876	1.0616	4.3160	4.3160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.015
C2	C1	H5	121.015	C2	C3	H6	180.000
H4	C1	H5	117.971

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

using model chemistry: B3LYP/3-21G

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
1	C	-0.409
2	C	0.038
3	C	-0.319
4	H	0.218
5	H	0.218
6	H	0.254

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP	0.000	0.000	-0.070	0.070

<r²>	44.852
(<r²>)^1/2	6.697

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

using model chemistry: B3LYP/3-21G

States and conformations

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