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	hartrees
Energy at 0K	-115.961032
Energy at 298.15K	-115.961834
Nuclear repulsion energy	53.086198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3482	3360	62.74
2	A₁	3156	3045	1.38
3	A₁	2021	1950	3.20
4	A₁	1430	1380	1.10
5	A₁	1104	1065	2.35
6	B₁	668	645	43.30
7	B₁	459	442	44.79
8	B₁	414	399	4.67
9	B₂	3262	3148	0.28
10	B₂	1011	975	0.30
11	B₂	629	607	45.87
12	B₂	350	338	4.36

Atom	y (Å)	z (Å)
C1	0.000	-1.257
C2	0.000	0.113
C3	0.000	1.347
H4	0.938	-1.816
H5	-0.938	-1.816
H6	0.000	2.419

	C1	C2	C3	H4	H5	H6
C1		1.3704	2.6040	1.0921	1.0921	3.6764
C2	1.3704		1.2337	2.1452	2.1452	2.3060
C3	2.6040	1.2337		3.2990	3.2990	1.0724
H4	1.0921	2.1452	3.2990		1.8768	4.3378
H5	1.0921	2.1452	3.2990	1.8768		4.3378
H6	3.6764	2.3060	1.0724	4.3378	4.3378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.765
C2	C1	H5	120.765	C2	C3	H6	180.000
H4	C1	H5	118.470

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

using model chemistry: B3PW91/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	-0.081
2	C	0.271
3	C	-0.371
4	H	0.083
5	H	0.083
6	H	0.016

	x	y	z	Total
	0.000	0.000	-0.065	0.065
CHELPG
AIM
ESP

<r²>	45.112
(<r²>)^1/2	6.717

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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