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	hartrees
Energy at 0K	-115.953365
Energy at 298.15K	-115.953925
HF Energy	-115.953365
Nuclear repulsion energy	52.934332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3383	54.21
2	A₁	3078	3054	3.77
3	A₁	1984	1969	1.71
4	A₁	1437	1426	0.44
5	A₁	1082	1074	1.34
6	B₁	656	651	44.34
7	B₁	430	427	8.21
8	B₁	285	283	44.07
9	B₂	3162	3138	4.41
10	B₂	1011	1004	0.20
11	B₂	537	532	50.28
12	B₂	351	348	0.60

Atom	y (Å)	z (Å)
C1	0.000	-1.261
C2	0.000	0.113
C3	0.000	1.353
H4	0.935	-1.826
H5	-0.935	-1.826
H6	0.000	2.423

	C1	C2	C3	H4	H5	H6
C1		1.3734	2.6132	1.0924	1.0924	3.6840
C2	1.3734		1.2398	2.1521	2.1521	2.3107
C3	2.6132	1.2398		3.3129	3.3129	1.0708
H4	1.0924	2.1521	3.3129		1.8698	4.3507
H5	1.0924	2.1521	3.3129	1.8698		4.3507
H6	3.6840	2.3107	1.0708	4.3507	4.3507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.147
C2	C1	H5	121.147	C2	C3	H6	180.000
H4	C1	H5	117.707

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

using model chemistry: BLYP/6-31G**

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	-0.367
2	C	0.352
3	C	-0.348
4	H	0.117
5	H	0.117
6	H	0.129

	x	y	z	Total
	0.000	0.000	0.036	0.036
CHELPG
AIM
ESP

<r²>	45.272
(<r²>)^1/2	6.728

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

using model chemistry: BLYP/6-31G**

States and conformations

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