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	hartrees
Energy at 0K	-114.882841
Energy at 298.15K	-114.883349
HF Energy	-114.613211
Nuclear repulsion energy	52.733870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3426	3321	34.50
2	A₁	3138	3042	4.08
3	A₁	2004	1943	9.32
4	A₁	1518	1472	0.00
5	A₁	1025	993	4.83
6	B₁	656	635	47.23
7	B₁	423	410	55.57
8	B₁	236	229	5.44
9	B₂	3229	3129	4.14
10	B₂	1096	1063	0.01
11	B₂	613	595	51.61
12	B₂	313	303	4.41

Atom	y (Å)	z (Å)
C1	0.000	-1.274
C2	0.000	0.123
C3	0.000	1.357
H4	0.933	-1.833
H5	-0.933	-1.833
H6	0.000	2.425

	C1	C2	C3	H4	H5	H6
C1		1.3971	2.6308	1.0877	1.0877	3.6989
C2	1.3971		1.2337	2.1676	2.1676	2.3018
C3	2.6308	1.2337		3.3239	3.3239	1.0681
H4	1.0877	2.1676	3.3239		1.8656	4.3594
H5	1.0877	2.1676	3.3239	1.8656		4.3594
H6	3.6989	2.3018	1.0681	4.3594	4.3594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.956
C2	C1	H5	120.956	C2	C3	H6	180.000
H4	C1	H5	118.088

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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