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	hartrees
Energy at 0K	-115.615155
Energy at 298.15K	-115.616253
HF Energy	-115.260459
Nuclear repulsion energy	53.108929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3556	3379	69.87
2	A₁	3243	3082	0.97
3	A₁	2374	2257	5.30
4	A₁	1473	1400	0.00
5	A₁	1069	1016	9.76
6	B₁	732	696	40.50
7	B₁	585	556	37.11
8	B₁	450	427	18.90
9	B₂	3367	3200	0.02
10	B₂	1066	1013	0.90
11	B₂	821	781	42.74
12	B₂	403	383	7.62

Atom	y (Å)	z (Å)
C1	0.000	-1.268
C2	0.000	0.132
C3	0.000	1.340
H4	0.941	-1.817
H5	-0.941	-1.817
H6	0.000	2.413

	C1	C2	C3	H4	H5	H6
C1		1.3998	2.6082	1.0892	1.0892	3.6815
C2	1.3998		1.2084	2.1637	2.1637	2.2818
C3	2.6082	1.2084		3.2940	3.2940	1.0734
H4	1.0892	2.1637	3.2940		1.8819	4.3335
H5	1.0892	2.1637	3.2940	1.8819		4.3335
H6	3.6815	2.2818	1.0734	4.3335	4.3335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.244
C2	C1	H5	120.244	C2	C3	H6	180.000
H4	C1	H5	119.512

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

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