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	hartrees
Energy at 0K	-115.879750
Energy at 298.15K	-115.880525
HF Energy	-115.755777
Nuclear repulsion energy	53.155910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3504	3337	60.76
2	A₁	3203	3051	2.70
3	A₁	2052	1954	1.97
4	A₁	1487	1417	0.26
5	A₁	1080	1028	3.42
6	B₁	671	639	55.28
7	B₁	458	436	80.21
8	B₁	398	379	0.12
9	B₂	3305	3147	0.69
10	B₂	1050	1000	0.86
11	B₂	610	581	68.43
12	B₂	352	335	5.46

Atom	y (Å)	z (Å)
C1	0.000	-1.261
C2	0.000	0.117
C3	0.000	1.346
H4	0.930	-1.813
H5	-0.930	-1.813
H6	0.000	2.410

	C1	C2	C3	H4	H5	H6
C1		1.3785	2.6072	1.0816	1.0816	3.6713
C2	1.3785		1.2287	2.1431	2.1431	2.2928
C3	2.6072	1.2287		3.2935	3.2935	1.0641
H4	1.0816	2.1431	3.2935		1.8599	4.3248
H5	1.0816	2.1431	3.2935	1.8599		4.3248
H6	3.6713	2.2928	1.0641	4.3248	4.3248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.708
C2	C1	H5	120.708	C2	C3	H6	180.000
H4	C1	H5	118.583

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.485
2	C	0.104
3	C	-0.185
4	H	0.165
5	H	0.165
6	H	0.235

<r²>	45.448
(<r²>)^1/2	6.742

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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