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	hartrees
Energy at 0K	-115.632101
Energy at 298.15K	-115.633149
HF Energy	-115.261204
Nuclear repulsion energy	53.469600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3580	3363	68.42
2	A₁	3282	3082	1.71
3	A₁	2380	2236	0.94
4	A₁	1516	1424	0.00
5	A₁	1070	1005	9.70
6	B₁	678	636	60.32
7	B₁	605	568	68.58
8	B₁	426	400	16.14
9	B₂	3399	3193	0.01
10	B₂	1089	1023	1.23
11	B₂	786	738	68.00
12	B₂	404	379	10.41

Atom	y (Å)	z (Å)
C1	0.000	-1.261
C2	0.000	0.131
C3	0.000	1.333
H4	0.928	-1.806
H5	-0.928	-1.806
H6	0.000	2.395

	C1	C2	C3	H4	H5	H6
C1		1.3917	2.5939	1.0762	1.0762	3.6555
C2	1.3917		1.2022	2.1475	2.1475	2.2638
C3	2.5939	1.2022		3.2732	3.2732	1.0616
H4	1.0762	2.1475	3.2732		1.8561	4.3017
H5	1.0762	2.1475	3.2732	1.8561		4.3017
H6	3.6555	2.2638	1.0616	4.3017	4.3017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.421
C2	C1	H5	120.421	C2	C3	H6	180.000
H4	C1	H5	119.157

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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