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	hartrees
Energy at 0K	-115.977782
Energy at 298.15K	-115.978499
Nuclear repulsion energy	53.407131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3466	3336	45.29
2	A₁	3151	3033	4.31
3	A₁	2012	1937	3.38
4	A₁	1461	1406	1.31
5	A₁	1096	1055	2.47
6	B₁	666	642	51.33
7	B₁	423	407	56.60
8	B₁	380	366	4.42
9	B₂	3243	3122	2.39
10	B₂	1034	996	0.22
11	B₂	604	582	55.43
12	B₂	348	335	5.12

Atom	y (Å)	z (Å)
C1	0.000	-1.251
C2	0.000	0.115
C3	0.000	1.338
H4	0.930	-1.809
H5	-0.930	-1.809
H6	0.000	2.403

	C1	C2	C3	H4	H5	H6
C1		1.3660	2.5893	1.0845	1.0845	3.6540
C2	1.3660		1.2233	2.1368	2.1368	2.2880
C3	2.5893	1.2233		3.2817	3.2817	1.0647
H4	1.0845	2.1368	3.2817		1.8600	4.3133
H5	1.0845	2.1368	3.2817	1.8600		4.3133
H6	3.6540	2.2880	1.0647	4.3133	4.3133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.954
C2	C1	H5	120.954	C2	C3	H6	180.000
H4	C1	H5	118.092

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

using model chemistry: B3PW91/6-311G*

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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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	-0.537
2	C	0.058
3	C	-0.265
4	H	0.245
5	H	0.245
6	H	0.254

	x	y	z	Total
	0.000	0.000	-0.078	0.078
CHELPG
AIM
ESP

<r²>	44.785
(<r²>)^1/2	6.692

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

using model chemistry: B3PW91/6-311G*

States and conformations

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