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	hartrees
Energy at 0K	-116.006363
Energy at 298.15K	-116.007115
HF Energy	-116.006363
Nuclear repulsion energy	53.262161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3483	3347	57.21
2	A₁	3159	3036	2.93
3	A₁	2027	1947	4.81
4	A₁	1474	1416	0.35
5	A₁	1101	1058	2.43
6	B₁	677	651	46.98
7	B₁	436	419	11.18
8	B₁	385	370	44.03
9	B₂	3251	3123	2.69
10	B₂	1037	997	0.21
11	B₂	596	572	52.05
12	B₂	367	353	2.27

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.115
C3	0.000	1.343
H4	0.930	-1.814
H5	-0.930	-1.814
H6	0.000	2.408

	C1	C2	C3	H4	H5	H6
C1		1.3690	2.5978	1.0851	1.0851	3.6627
C2	1.3690		1.2287	2.1409	2.1409	2.2937
C3	2.5978	1.2287		3.2913	3.2913	1.0650
H4	1.0851	2.1409	3.2913		1.8594	4.3234
H5	1.0851	2.1409	3.2913	1.8594		4.3234
H6	3.6627	2.2937	1.0650	4.3234	4.3234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.040
C2	C1	H5	121.040	C2	C3	H6	180.000
H4	C1	H5	117.921

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

using model chemistry: B3LYP/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	-0.369
2	C	0.303
3	C	-0.363
4	H	0.133
5	H	0.133
6	H	0.164

	x	y	z	Total
	0.000	0.000	0.003	0.003
CHELPG
AIM
ESP

<r²>	44.811
(<r²>)^1/2	6.694

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

using model chemistry: B3LYP/6-31G**

States and conformations

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