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	hartrees
Energy at 0K	-115.866256
Energy at 298.15K	-115.866779
HF Energy	-115.866256
Nuclear repulsion energy	53.105952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3394	3359	45.70
2	A₁	3075	3043	4.05
3	A₁	1979	1958	0.99
4	A₁	1417	1402	1.86
5	A₁	1086	1074	1.36
6	B₁	646	639	50.17
7	B₁	399	395	30.51
8	B₁	297	294	28.28
9	B₂	3162	3129	2.99
10	B₂	1003	993	0.14
11	B₂	545	539	56.04
12	B₂	330	326	2.57

Atom	y (Å)	z (Å)
C1	0.000	-1.256
C2	0.000	0.112
C3	0.000	1.347
H4	0.936	-1.819
H5	-0.936	-1.819
H6	0.000	2.418

	C1	C2	C3	H4	H5	H6
C1		1.3679	2.6024	1.0923	1.0923	3.6739
C2	1.3679		1.2345	2.1460	2.1460	2.3060
C3	2.6024	1.2345		3.3011	3.3011	1.0715
H4	1.0923	2.1460	3.3011		1.8717	4.3393
H5	1.0923	2.1460	3.3011	1.8717		4.3393
H6	3.6739	2.3060	1.0715	4.3393	4.3393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.042
C2	C1	H5	121.042	C2	C3	H6	180.000
H4	C1	H5	117.916

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

using model chemistry: PBEPBE/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
1	C	-0.532
2	C	0.085
3	C	-0.261
4	H	0.235
5	H	0.235
6	H	0.239

	x	y	z	Total
	0.000	0.000	-0.043	0.043
CHELPG
AIM
ESP

<r²>	45.235
(<r²>)^1/2	6.726

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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