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	hartrees
Energy at 0K	-18.402051
Energy at 298.15K	-18.403135
HF Energy	-18.090338
Nuclear repulsion energy	27.078299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3561	3380	64.98
2	A₁	3239	3075	5.83
3	A₁	2356	2237	3.41
4	A₁	1485	1410	0.03
5	A₁	1071	1017	9.55
6	B₁	790	750	80.69
7	B₁	553	525	42.20
8	B₁	460	436	59.12
9	B₂	3362	3192	1.72
10	B₂	1057	1004	1.06
11	B₂	895	850	74.78
12	B₂	381	362	9.22

Atom	y (Å)	z (Å)
C1	0.000	-1.291
C2	0.000	0.133
C3	0.000	1.365
H4	0.945	-1.836
H5	-0.945	-1.836
H6	0.000	2.436

	C1	C2	C3	H4	H5	H6
C1		1.4237	2.6558	1.0911	1.0911	3.7270
C2	1.4237		1.2321	2.1841	2.1841	2.3033
C3	2.6558	1.2321		3.3377	3.3377	1.0712
H4	1.0911	2.1841	3.3377		1.8901	4.3756
H5	1.0911	2.1841	3.3377	1.8901		4.3756
H6	3.7270	2.3033	1.0712	4.3756	4.3756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	119.985
C2	C1	H5	119.985	C2	C3	H6	180.000
H4	C1	H5	120.029

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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