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	hartrees
Energy at 0K	-115.223628
Energy at 298.15K	-115.224465
HF Energy	-115.223628
Nuclear repulsion energy	52.894249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3633	3270	40.03
2	A₁	3315	2984	16.61
3	A₁	1869	1682	10.11
4	A₁	1584	1425	0.92
5	A₁	1080	971	3.14
6	B₁	730	657	63.41
7	B₁	451	406	76.97
8	B₁	396	356	5.25
9	B₂	3432	3089	11.63
10	B₂	1121	1009	0.29
11	B₂	684	615	73.41
12	B₂	354	319	12.62

Atom	y (Å)	z (Å)
C1	0.000	-1.272
C2	0.000	0.119
C3	0.000	1.358
H4	0.924	-1.820
H5	-0.924	-1.820
H6	0.000	2.413

	C1	C2	C3	H4	H5	H6
C1		1.3905	2.6295	1.0741	1.0741	3.6846
C2	1.3905		1.2390	2.1475	2.1475	2.2941
C3	2.6295	1.2390		3.3092	3.3092	1.0551
H4	1.0741	2.1475	3.3092		1.8474	4.3324
H5	1.0741	2.1475	3.3092	1.8474		4.3324
H6	3.6846	2.2941	1.0551	4.3324	4.3324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.686
C2	C1	H5	120.686	C2	C3	H6	180.000
H4	C1	H5	118.629

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

using model chemistry: HF/LANL2DZ

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	-0.427
2	C	0.110
3	C	-0.353
4	H	0.203
5	H	0.203
6	H	0.265

	x	y	z	Total
	0.000	0.000	-0.185	0.185
CHELPG
AIM
ESP

<r²>	45.855
(<r²>)^1/2	6.772

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

using model chemistry: HF/LANL2DZ

States and conformations

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