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	hartrees
Energy at 0K	-115.651698
Energy at 298.15K	-115.652399
HF Energy	-115.260192
Nuclear repulsion energy	52.563334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3330	53.03
2	A₁	3184	3055	3.06
3	A₁	2010	1928	7.23
4	A₁	1468	1408	0.01
5	A₁	1066	1022	4.17
6	B₁	621	596	36.28
7	B₁	446	428	49.42
8	B₁	375	360	0.05
9	B₂	3294	3160	1.11
10	B₂	1037	994	1.24
11	B₂	615	590	40.88
12	B₂	331	318	3.67

Atom	y (Å)	z (Å)
C1	0.000	-1.276
C2	0.000	0.119
C3	0.000	1.361
H4	0.943	-1.831
H5	-0.943	-1.831
H6	0.000	2.438

	C1	C2	C3	H4	H5	H6
C1		1.3954	2.6366	1.0942	1.0942	3.7138
C2	1.3954		1.2413	2.1661	2.1661	2.3184
C3	2.6366	1.2413		3.3277	3.3277	1.0771
H4	1.0942	2.1661	3.3277		1.8865	4.3714
H5	1.0942	2.1661	3.3277	1.8865		4.3714
H6	3.7138	2.3184	1.0771	4.3714	4.3714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.454
C2	C1	H5	120.454	C2	C3	H6	180.000
H4	C1	H5	119.092

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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