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	hartrees
Energy at 0K	-115.622948
Energy at 298.15K	-115.624014
HF Energy	-115.255657
Nuclear repulsion energy	53.559914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3596	3360	60.22
2	A₁	3286	3071	2.29
3	A₁	2402	2245	8.11
4	A₁	1525	1425	0.21
5	A₁	1075	1005	11.05
6	B₁	670	626	40.97
7	B₁	597	558	56.87
8	B₁	445	416	9.75
9	B₂	3403	3180	0.59
10	B₂	1095	1023	0.62
11	B₂	788	736	50.55
12	B₂	414	387	5.68

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.132
C3	0.000	1.330
H4	0.926	-1.806
H5	-0.926	-1.806
H6	0.000	2.391

	C1	C2	C3	H4	H5	H6
C1		1.3903	2.5888	1.0758	1.0758	3.6490
C2	1.3903		1.1985	2.1475	2.1475	2.2588
C3	2.5888	1.1985		3.2700	3.2700	1.0602
H4	1.0758	2.1475	3.2700		1.8526	4.2973
H5	1.0758	2.1475	3.2700	1.8526		4.2973
H6	3.6490	2.2588	1.0602	4.2973	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.573
C2	C1	H5	120.573	C2	C3	H6	180.000
H4	C1	H5	118.855

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H3 (Propargyl radical)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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