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	hartrees
Energy at 0K	-18.452311
Energy at 298.15K	-18.453453
HF Energy	-18.115664
Nuclear repulsion energy	27.461897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3535	3368	59.95
2	A₁	3224	3071	3.46
3	A₁	2358	2247	1.84
4	A₁	1491	1421	0.00
5	A₁	1037	989	10.09
6	B₁	708	674	84.83
7	B₁	590	562	8.49
8	B₁	483	460	68.43
9	B₂	3345	3187	0.57
10	B₂	1083	1032	0.54
11	B₂	839	799	73.90
12	B₂	437	416	12.53

Atom	y (Å)	z (Å)
C1	0.000	-1.244
C2	0.000	0.163
C3	0.000	1.367
H4	0.935	-1.789
H5	-0.935	-1.789
H6	0.000	2.434

	C1	C2	C3	H4	H5	H6
C1		1.4067	2.6114	1.0823	1.0823	3.6781
C2	1.4067		1.2047	2.1645	2.1645	2.2713
C3	2.6114	1.2047		3.2924	3.2924	1.0666
H4	1.0823	2.1645	3.2924		1.8696	4.3258
H5	1.0823	2.1645	3.2924	1.8696		4.3258
H6	3.6781	2.2713	1.0666	4.3258	4.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.266
C2	C1	H5	120.266	C2	C3	H6	180.000
H4	C1	H5	119.468

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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