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	hartrees
Energy at 0K	-115.951128
Energy at 298.15K	-115.951912
HF Energy	-115.951128
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3313	47.67
2	A₁	3198	3033	3.47
3	A₁	2044	1939	8.32
4	A₁	1490	1413	0.40
5	A₁	1099	1043	4.01
6	B₁	673	639	56.00
7	B₁	430	408	2.89
8	B₁	421	400	58.64
9	B₂	3295	3126	2.09
10	B₂	1054	1000	0.14
11	B₂	611	579	56.02
12	B₂	370	351	4.13

Atom	y (Å)	z (Å)
C1	0.000	-1.257
C2	0.000	0.117
C3	0.000	1.341
H4	0.933	-1.810
H5	-0.933	-1.810
H6	0.000	2.409

	C1	C2	C3	H4	H5	H6
C1		1.3740	2.5979	1.0850	1.0850	3.6655
C2	1.3740		1.2238	2.1413	2.1413	2.2915
C3	2.5979	1.2238		3.2864	3.2864	1.0676
H4	1.0850	2.1413	3.2864		1.8667	4.3207
H5	1.0850	2.1413	3.2864	1.8667		4.3207
H6	3.6655	2.2915	1.0676	4.3207	4.3207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.654
C2	C1	H5	120.654	C2	C3	H6	180.000
H4	C1	H5	118.692

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

using model chemistry: wB97X-D/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	-0.514
2	C	0.317
3	C	-0.451
4	H	0.201
5	H	0.201
6	H	0.247

	x	y	z	Total
	0.000	0.000	-0.019	0.019
CHELPG
AIM
ESP

<r²>	44.688
(<r²>)^1/2	6.685

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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