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	hartrees
Energy at 0K	-115.313086
Energy at 298.15K	-115.313829
HF Energy	-115.313086
Nuclear repulsion energy	52.998401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3390	46.24
2	A₁	3075	3058	2.59
3	A₁	1993	1982	2.98
4	A₁	1470	1462	1.18
5	A₁	1072	1066	1.48
6	B₁	679	675	62.23
7	B₁	435	433	55.93
8	B₁	395	393	2.21
9	B₂	3157	3139	4.23
10	B₂	1041	1035	0.09
11	B₂	624	621	55.18
12	B₂	331	329	3.91

Atom	y (Å)	z (Å)
C1	0.000	-1.260
C2	0.000	0.114
C3	0.000	1.351
H4	0.935	-1.824
H5	-0.935	-1.824
H6	0.000	2.419

	C1	C2	C3	H4	H5	H6
C1		1.3736	2.6102	1.0920	1.0920	3.6781
C2	1.3736		1.2366	2.1519	2.1519	2.3046
C3	2.6102	1.2366		3.3096	3.3096	1.0680
H4	1.0920	2.1519	3.3096		1.8694	4.3446
H5	1.0920	2.1519	3.3096	1.8694		4.3446
H6	3.6781	2.3046	1.0680	4.3446	4.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.138
C2	C1	H5	121.138	C2	C3	H6	180.000
H4	C1	H5	117.724

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

using model chemistry: BLYP/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	-0.412
2	C	0.084
3	C	-0.299
4	H	0.202
5	H	0.202
6	H	0.222

	x	y	z	Total
	0.000	0.000	-0.023	0.023
CHELPG
AIM
ESP

<r²>	45.301
(<r²>)^1/2	6.731

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

using model chemistry: BLYP/3-21G

States and conformations

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