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	hartrees
Energy at 0K	-115.839010
Energy at 298.15K	-115.839540
HF Energy	-115.839010
Nuclear repulsion energy	52.944956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3418	3362	51.50
2	A₁	3100	3049	2.91
3	A₁	1995	1962	2.31
4	A₁	1436	1412	0.85
5	A₁	1096	1078	1.62
6	B₁	657	646	51.83
7	B₁	425	418	11.15
8	B₁	277	273	46.41
9	B₂	3185	3132	2.65
10	B₂	1010	993	0.03
11	B₂	532	523	55.02
12	B₂	348	342	0.79

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.111
C3	0.000	1.352
H4	0.936	-1.825
H5	-0.936	-1.825
H6	0.000	2.426

	C1	C2	C3	H4	H5	H6
C1		1.3706	2.6109	1.0941	1.0941	3.6846
C2	1.3706		1.2403	2.1512	2.1512	2.3140
C3	2.6109	1.2403		3.3122	3.3122	1.0737
H4	1.0941	2.1512	3.3122		1.8722	4.3527
H5	1.0941	2.1512	3.3122	1.8722		4.3527
H6	3.6846	2.3140	1.0737	4.3527	4.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.171
C2	C1	H5	121.171	C2	C3	H6	180.000
H4	C1	H5	117.659

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

using model chemistry: PBEPBEultrafine/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	-0.516
2	C	0.360
3	C	-0.414
4	H	0.184
5	H	0.184
6	H	0.203

	x	y	z	Total
	0.000	0.000	0.019	0.019
CHELPG
AIM
ESP

	x	y	z
x	1.709	0.000	0.000
y	0.000	2.560	0.004
z	0.000	0.004	8.071

<r²>	45.183
(<r²>)^1/2	6.722

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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