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	hartrees
Energy at 0K	-115.313971
Energy at 298.15K	-115.314707
HF Energy	-115.313971
Nuclear repulsion energy	53.173715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3349	82.99
2	A₁	3092	3045	0.01
3	A₁	2031	2000	0.85
4	A₁	1395	1374	5.02
5	A₁	1117	1100	0.80
6	B₁	694	684	69.50
7	B₁	439	433	0.84
8	B₁	387	382	80.00
9	B₂	3185	3138	0.15
10	B₂	982	967	0.01
11	B₂	566	557	73.13
12	B₂	365	360	6.88

Atom	y (Å)	z (Å)
C1	0.000	-1.251
C2	0.000	0.107
C3	0.000	1.345
H4	0.939	-1.814
H5	-0.939	-1.814
H6	0.000	2.421

	C1	C2	C3	H4	H5	H6
C1		1.3574	2.5954	1.0949	1.0949	3.6715
C2	1.3574		1.2379	2.1378	2.1378	2.3140
C3	2.5954	1.2379		3.2951	3.2951	1.0761
H4	1.0949	2.1378	3.2951		1.8780	4.3374
H5	1.0949	2.1378	3.2951	1.8780		4.3374
H6	3.6715	2.3140	1.0761	4.3374	4.3374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.952
C2	C1	H5	120.952	C2	C3	H6	180.000
H4	C1	H5	118.095

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

using model chemistry: LSDA/6-31+G**

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	-0.631
2	C	0.317
3	C	-0.310
4	H	0.194
5	H	0.194
6	H	0.236

	x	y	z	Total
	0.000	0.000	-0.047	0.047
CHELPG
AIM
ESP

<r²>	45.317
(<r²>)^1/2	6.732

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

using model chemistry: LSDA/6-31+G**

States and conformations

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