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	hartrees
Energy at 0K	-116.001281
Energy at 298.15K	-116.001994
HF Energy	-116.001281
Nuclear repulsion energy	53.255542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3349	51.50
2	A₁	3170	3044	3.55
3	A₁	2030	1949	4.97
4	A₁	1486	1427	0.26
5	A₁	1103	1059	2.46
6	B₁	672	646	49.38
7	B₁	437	420	11.81
8	B₁	361	347	45.35
9	B₂	3256	3127	3.39
10	B₂	1047	1005	0.16
11	B₂	587	564	53.02
12	B₂	367	353	2.01

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.115
C3	0.000	1.343
H4	0.930	-1.815
H5	-0.930	-1.815
H6	0.000	2.409

	C1	C2	C3	H4	H5	H6
C1		1.3694	2.5977	1.0856	1.0856	3.6636
C2	1.3694		1.2283	2.1423	2.1423	2.2942
C3	2.5977	1.2283		3.2924	3.2924	1.0659
H4	1.0856	2.1423	3.2924		1.8591	4.3254
H5	1.0856	2.1423	3.2924	1.8591		4.3254
H6	3.6636	2.2942	1.0659	4.3254	4.3254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.100
C2	C1	H5	121.100	C2	C3	H6	180.000
H4	C1	H5	117.800

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

using model chemistry: B3LYP/6-31G*

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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	z	Total
	0.019	0.019
CHELPG	0.037	0.037
AIM	-0.006	0.006
ESP	0.011	0.011

Number	Element	Mulliken
1	C	-0.489
2	C	0.359
3	C	-0.418
4	H	0.174
5	H	0.174
6	H	0.200

<r²>	44.824
(<r²>)^1/2	6.695

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

using model chemistry: B3LYP/6-31G*

States and conformations

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