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	hartrees
Energy at 0K	-115.366815
Energy at 298.15K	-115.367702
HF Energy	-115.366815
Nuclear repulsion energy	53.344847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3490	3357	50.08
2	A₁	3156	3037	1.87
3	A₁	2042	1964	5.74
4	A₁	1505	1448	1.13
5	A₁	1093	1052	2.48
6	B₁	706	679	66.33
7	B₁	514	495	49.97
8	B₁	408	393	10.62
9	B₂	3244	3120	2.53
10	B₂	1072	1031	0.12
11	B₂	685	659	56.95
12	B₂	351	338	6.46

Atom	y (Å)	z (Å)
C1	0.000	-1.253
C2	0.000	0.115
C3	0.000	1.341
H4	0.929	-1.812
H5	-0.929	-1.812
H6	0.000	2.402

	C1	C2	C3	H4	H5	H6
C1		1.3680	2.5938	1.0845	1.0845	3.6551
C2	1.3680		1.2259	2.1395	2.1395	2.2871
C3	2.5938	1.2259		3.2871	3.2871	1.0612
H4	1.0845	2.1395	3.2871		1.8584	4.3155
H5	1.0845	2.1395	3.2871	1.8584		4.3155
H6	3.6551	2.2871	1.0612	4.3155	4.3155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.040
C2	C1	H5	121.040	C2	C3	H6	180.000
H4	C1	H5	117.921

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

using model chemistry: B3LYP/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	-0.409
2	C	0.038
3	C	-0.319
4	H	0.218
5	H	0.218
6	H	0.254

	x	y	z	Total
	0.000	0.000	-0.054	0.054
CHELPG
AIM
ESP

<r²>	44.841
(<r²>)^1/2	6.696

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

using model chemistry: B3LYP/3-21G*

States and conformations

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