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	hartrees
Energy at 0K	-115.966108
Energy at 298.15K	-115.966775
HF Energy	-115.966108
Nuclear repulsion energy	53.256996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3422	3373	56.15
2	A₁	3090	3045	3.80
3	A₁	1983	1954	0.36
4	A₁	1429	1408	1.45
5	A₁	1082	1066	1.27
6	B₁	667	657	51.45
7	B₁	403	397	39.98
8	B₁	372	366	19.15
9	B₂	3179	3133	1.86
10	B₂	1011	996	0.36
11	B₂	585	577	59.39
12	B₂	336	331	4.54

Atom	y (Å)	z (Å)
C1	0.000	-1.254
C2	0.000	0.113
C3	0.000	1.343
H4	0.934	-1.810
H5	-0.934	-1.810
H6	0.000	2.409

	C1	C2	C3	H4	H5	H6
C1		1.3663	2.5970	1.0870	1.0870	3.6631
C2	1.3663		1.2307	2.1376	2.1376	2.2968
C3	2.5970	1.2307		3.2889	3.2889	1.0661
H4	1.0870	2.1376	3.2889		1.8673	4.3217
H5	1.0870	2.1376	3.2889	1.8673		4.3217
H6	3.6631	2.2968	1.0661	4.3217	4.3217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.800
C2	C1	H5	120.800	C2	C3	H6	180.000
H4	C1	H5	118.400

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

using model chemistry: B97D3/TZVP

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	-0.405
2	C	0.142
3	C	-0.173
4	H	0.144
5	H	0.144
6	H	0.148

	x	y	z	Total
	0.000	0.000	-0.091	0.091
CHELPG
AIM
ESP

<r²>	45.140
(<r²>)^1/2	6.719

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

using model chemistry: B97D3/TZVP

States and conformations

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