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	hartrees
Energy at 0K	-115.920746
Energy at 298.15K	-115.921255
HF Energy	-115.920746
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3434	3367	42.76
2	A₁	3108	3047	5.77
3	A₁	1993	1954	2.57
4	A₁	1454	1426	0.30
5	A₁	1092	1071	1.68
6	B₁	648	636	50.04
7	B₁	421	413	11.54
8	B₁	270	265	44.69
9	B₂	3191	3129	5.63
10	B₂	1024	1004	0.12
11	B₂	532	521	54.37
12	B₂	342	335	0.57

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.112
C3	0.000	1.350
H4	0.934	-1.822
H5	-0.934	-1.822
H6	0.000	2.420

	C1	C2	C3	H4	H5	H6
C1		1.3711	2.6087	1.0904	1.0904	3.6785
C2	1.3711		1.2376	2.1480	2.1480	2.3075
C3	2.6087	1.2376		3.3066	3.3066	1.0699
H4	1.0904	2.1480	3.3066		1.8672	4.3434
H5	1.0904	2.1480	3.3066	1.8672		4.3434
H6	3.6785	2.3075	1.0699	4.3434	4.3434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.851
C2	C1	H5	120.851	C2	C3	H6	180.000
H4	C1	H5	118.297

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	-0.506
2	C	0.361
3	C	-0.413
4	H	0.179
5	H	0.179
6	H	0.201

	x	y	z	Total
	0.000	0.000	0.018	0.018
CHELPG
AIM
ESP

<r²>	45.074
(<r²>)^1/2	6.714

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

using model chemistry: B97D3/6-31G*

States and conformations

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