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	hartrees
Energy at 0K	-115.670969
Energy at 298.15K	-115.672058
HF Energy	-115.264729
Nuclear repulsion energy	53.698334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3595	3396	69.82
2	A₁	3256	3075	0.39
3	A₁	2400	2267	9.39
4	A₁	1485	1402	0.00
5	A₁	1068	1009	10.34
6	B₁	708	668	39.84
7	B₁	611	577	42.59
8	B₁	451	426	14.58
9	B₂	3370	3183	0.11
10	B₂	1076	1016	1.00
11	B₂	790	746	45.08
12	B₂	403	381	6.21

Atom	y (Å)	z (Å)
C1	0.000	-1.254
C2	0.000	0.131
C3	0.000	1.326
H4	0.929	-1.801
H5	-0.929	-1.801
H6	0.000	2.385

	C1	C2	C3	H4	H5	H6
C1		1.3850	2.5794	1.0782	1.0782	3.6389
C2	1.3850		1.1944	2.1437	2.1437	2.2538
C3	2.5794	1.1944		3.2615	3.2615	1.0594
H4	1.0782	2.1437	3.2615		1.8585	4.2876
H5	1.0782	2.1437	3.2615	1.8585		4.2876
H6	3.6389	2.2538	1.0594	4.2876	4.2876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.477
C2	C1	H5	120.477	C2	C3	H6	180.000
H4	C1	H5	119.046

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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