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	hartrees
Energy at 0K	-18.615327
Energy at 298.15K	-18.616048
Nuclear repulsion energy	26.933122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3346	60.67
2	A₁	3153	3045	6.58
3	A₁	2012	1943	3.50
4	A₁	1445	1396	0.19
5	A₁	1085	1047	2.40
6	B₁	661	638	88.26
7	B₁	448	432	86.92
8	B₁	440	425	7.03
9	B₂	3244	3133	5.72
10	B₂	1000	966	0.15
11	B₂	603	583	86.12
12	B₂	306	296	2.44

Atom	y (Å)	z (Å)
C1	0.000	-1.261
C2	0.000	0.141
C3	0.000	1.408
H4	0.942	-1.818
H5	-0.942	-1.818
H6	0.000	2.481

	C1	C2	C3	H4	H5	H6
C1		1.4025	2.6692	1.0945	1.0945	3.7416
C2	1.4025		1.2668	2.1741	2.1741	2.3392
C3	2.6692	1.2668		3.3609	3.3609	1.0724
H4	1.0945	2.1741	3.3609		1.8846	4.4006
H5	1.0945	2.1741	3.3609	1.8846		4.4006
H6	3.7416	2.3392	1.0724	4.4006	4.4006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.581
C2	C1	H5	120.581	C2	C3	H6	180.000
H4	C1	H5	118.838

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

using model chemistry: B3LYP/CEP-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	-0.386
2	C	-0.286
3	C	-0.169
4	H	0.211
5	H	0.211
6	H	0.418

	x	y	z	Total
	0.000	0.000	-0.175	0.175
CHELPG
AIM
ESP

<r²>	39.454
(<r²>)^1/2	6.281

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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