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	hartrees
Energy at 0K	-115.294977
Energy at 298.15K	-115.295886
HF Energy	-115.294977
Nuclear repulsion energy	53.595094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3587	3244	50.55
2	A₁	3285	2972	6.03
3	A₁	1941	1756	10.00
4	A₁	1573	1423	0.02
5	A₁	1086	983	3.77
6	B₁	674	609	40.37
7	B₁	498	451	51.20
8	B₁	406	367	10.40
9	B₂	3383	3060	1.15
10	B₂	1112	1006	3.05
11	B₂	721	652	53.32
12	B₂	374	339	9.44

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.123
C3	0.000	1.333
H4	0.923	-1.799
H5	-0.923	-1.799
H6	0.000	2.387

	C1	C2	C3	H4	H5	H6
C1		1.3778	2.5881	1.0717	1.0717	3.6420
C2	1.3778		1.2103	2.1324	2.1324	2.2642
C3	2.5881	1.2103		3.2657	3.2657	1.0539
H4	1.0717	2.1324	3.2657		1.8464	4.2869
H5	1.0717	2.1324	3.2657	1.8464		4.2869
H6	3.6420	2.2642	1.0539	4.2869	4.2869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.525
C2	C1	H5	120.525	C2	C3	H6	180.000
H4	C1	H5	118.950

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.851
2	C	2.901
3	C	-1.844
4	H	0.352
5	H	0.352
6	H	0.089

	x	y	z	Total
	0.000	0.000	-0.204	0.204
CHELPG
AIM
ESP

<r²>	44.854
(<r²>)^1/2	6.697

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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