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	hartrees
Energy at 0K	-115.704616
Energy at 298.15K	-115.705711
HF Energy	-115.279806
Nuclear repulsion energy	53.510939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3563	3380	65.48
2	A₁	3235	3069	1.69
3	A₁	2375	2253	4.29
4	A₁	1483	1407	0.03
5	A₁	1057	1003	10.07
6	B₁	754	715	41.84
7	B₁	582	552	41.31
8	B₁	435	412	20.77
9	B₂	3350	3178	0.06
10	B₂	1071	1016	0.93
11	B₂	840	797	46.31
12	B₂	401	380	9.43

Atom	y (Å)	z (Å)
C1	0.000	-1.260
C2	0.000	0.133
C3	0.000	1.330
H4	0.933	-1.805
H5	-0.933	-1.805
H6	0.000	2.392

	C1	C2	C3	H4	H5	H6
C1		1.3930	2.5901	1.0803	1.0803	3.6523
C2	1.3930		1.1971	2.1506	2.1506	2.2593
C3	2.5901	1.1971		3.2707	3.2707	1.0623
H4	1.0803	2.1506	3.2707		1.8658	4.2995
H5	1.0803	2.1506	3.2707	1.8658		4.2995
H6	3.6523	2.2593	1.0623	4.2995	4.2995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.280
C2	C1	H5	120.280	C2	C3	H6	180.000
H4	C1	H5	119.439

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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

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