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	hartrees
Energy at 0K	-116.016603
Energy at 298.15K	-116.017244
Nuclear repulsion energy	53.075772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3475	3372	63.76
2	A₁	3147	3054	2.08
3	A₁	2010	1951	0.39
4	A₁	1440	1398	1.02
5	A₁	1092	1060	1.70
6	B₁	707	686	42.81
7	B₁	405	393	56.07
8	B₁	346	336	2.85
9	B₂	3246	3150	0.47
10	B₂	1011	981	2.18
11	B₂	576	559	54.71
12	B₂	317	308	3.65

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.114
C3	0.000	1.348
H4	0.936	-1.817
H5	-0.936	-1.817
H6	0.000	2.417

	C1	C2	C3	H4	H5	H6
C1		1.3734	2.6068	1.0895	1.0895	3.6761
C2	1.3734		1.2333	2.1460	2.1460	2.3026
C3	2.6068	1.2333		3.3000	3.3000	1.0693
H4	1.0895	2.1460	3.3000		1.8718	4.3360
H5	1.0895	2.1460	3.3000	1.8718		4.3360
H6	3.6761	2.3026	1.0693	4.3360	4.3360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.793
C2	C1	H5	120.793	C2	C3	H6	180.000
H4	C1	H5	118.414

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.839
2	C	-0.348
3	C	1.129
4	H	-0.431
5	H	-0.431
6	H	-0.758

<r²>	45.565
(<r²>)^1/2	6.750

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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