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	hartrees
Energy at 0K	-115.608272
Energy at 298.15K	-115.609210
HF Energy	-115.250045
Nuclear repulsion energy	53.433335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3561	3342	51.09
2	A₁	3249	3050	2.05
3	A₁	2302	2160	10.67
4	A₁	1511	1418	0.01
5	A₁	1083	1016	10.31
6	B₁	629	590	28.86
7	B₁	554	520	88.16
8	B₁	410	385	0.30
9	B₂	3351	3145	1.08
10	B₂	1090	1023	0.52
11	B₂	724	680	56.60
12	B₂	399	375	4.88

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.130
C3	0.000	1.333
H4	0.930	-1.812
H5	-0.930	-1.812
H6	0.000	2.398

	C1	C2	C3	H4	H5	H6
C1		1.3893	2.5920	1.0821	1.0821	3.6573
C2	1.3893		1.2027	2.1533	2.1533	2.2679
C3	2.5920	1.2027		3.2794	3.2794	1.0652
H4	1.0821	2.1533	3.2794		1.8607	4.3115
H5	1.0821	2.1533	3.2794	1.8607		4.3115
H6	3.6573	2.2679	1.0652	4.3115	4.3115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.713
C2	C1	H5	120.713	C2	C3	H6	180.000
H4	C1	H5	118.575

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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