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	hartrees
Energy at 0K	-115.440288
Energy at 298.15K	-115.441425
HF Energy	-115.222050
Nuclear repulsion energy	52.716503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3548	3425	55.83
2	A₁	3196	3085	8.46
3	A₁	2333	2252	0.37
4	A₁	1506	1454	0.78
5	A₁	1041	1005	9.56
6	B₁	810	782	75.95
7	B₁	581	561	54.23
8	B₁	436	421	38.86
9	B₂	3325	3210	4.93
10	B₂	1099	1061	0.00
11	B₂	916	884	74.55
12	B₂	419	404	15.06

Atom	y (Å)	z (Å)
C1	0.000	-1.284
C2	0.000	0.140
C3	0.000	1.352
H4	0.940	-1.834
H5	-0.940	-1.834
H6	0.000	2.420

	C1	C2	C3	H4	H5	H6
C1		1.4235	2.6358	1.0894	1.0894	3.7037
C2	1.4235		1.2123	2.1864	2.1864	2.2802
C3	2.6358	1.2123		3.3221	3.3221	1.0679
H4	1.0894	2.1864	3.3221		1.8801	4.3568
H5	1.0894	2.1864	3.3221	1.8801		4.3568
H6	3.7037	2.2802	1.0679	4.3568	4.3568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.354
C2	C1	H5	120.354	C2	C3	H6	180.000
H4	C1	H5	119.292

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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