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	hartrees
Energy at 0K	-115.246470
Energy at 298.15K	-115.247444
HF Energy	-115.246470
Nuclear repulsion energy	53.199427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3635	3129	66.51
2	A₁	3328	2864	2.95
3	A₁	2326	2002	0.50
4	A₁	1551	1335	0.09
5	A₁	1062	914	3.93
6	B₁	751	646	46.49
7	B₁	481	414	17.78
8	B₁	412	354	35.93
9	B₂	3444	2964	0.56
10	B₂	1107	953	1.37
11	B₂	791	681	45.37
12	B₂	382	329	8.68

Atom	y (Å)	z (Å)
C1	0.000	-1.273
C2	0.000	0.140
C3	0.000	1.338
H4	0.932	-1.817
H5	-0.932	-1.817
H6	0.000	2.402

	C1	C2	C3	H4	H5	H6
C1		1.4136	2.6117	1.0790	1.0790	3.6749
C2	1.4136		1.1981	2.1677	2.1677	2.2614
C3	2.6117	1.1981		3.2900	3.2900	1.0633
H4	1.0790	2.1677	3.2900		1.8642	4.3202
H5	1.0790	2.1677	3.2900	1.8642		4.3202
H6	3.6749	2.2614	1.0633	4.3202	4.3202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.246
C2	C1	H5	120.246	C2	C3	H6	180.000
H4	C1	H5	119.508

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

using model chemistry: ROHF/cc-pVDZ

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	-0.017
2	C	0.113
3	C	-0.318
4	H	0.088
5	H	0.088
6	H	0.047

	x	y	z	Total
	0.000	0.000	-0.366	0.366
CHELPG
AIM
ESP

<r²>	45.318
(<r²>)^1/2	6.732

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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