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	hartrees
Energy at 0K	-115.981034
Energy at 298.15K	-115.981540
Nuclear repulsion energy	53.096525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3375	44.49
2	A₁	3058	3051	5.66
3	A₁	1968	1963	0.61
4	A₁	1431	1427	1.19
5	A₁	1072	1069	1.07
6	B₁	649	648	48.11
7	B₁	399	398	27.76
8	B₁	283	282	30.36
9	B₂	3140	3132	5.64
10	B₂	1015	1012	0.26
11	B₂	541	540	55.78
12	B₂	329	328	1.91

Atom	y (Å)	z (Å)
C1	0.000	-1.257
C2	0.000	0.114
C3	0.000	1.347
H4	0.934	-1.821
H5	-0.934	-1.821
H6	0.000	2.417

	C1	C2	C3	H4	H5	H6
C1		1.3713	2.6042	1.0909	1.0909	3.6736
C2	1.3713		1.2329	2.1491	2.1491	2.3023
C3	2.6042	1.2329		3.3033	3.3033	1.0694
H4	1.0909	2.1491	3.3033		1.8671	4.3397
H5	1.0909	2.1491	3.3033	1.8671		4.3397
H6	3.6736	2.3023	1.0694	4.3397	4.3397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.160
C2	C1	H5	121.160	C2	C3	H6	180.000
H4	C1	H5	117.681

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

using model chemistry: BLYP/6-311G*

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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HF vs MP2 Bad vib. Calc. vs exp. 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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	-0.507
2	C	0.065
3	C	-0.230
4	H	0.218
5	H	0.218
6	H	0.238

	x	y	z	Total
	0.000	0.000	-0.015	0.015
CHELPG
AIM
ESP

<r²>	45.366
(<r²>)^1/2	6.735

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

using model chemistry: BLYP/6-311G*

States and conformations

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