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	hartrees
Energy at 0K	-18.610256
Energy at 298.15K	-18.611353
Nuclear repulsion energy	27.226266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3349	47.24
2	A₁	3104	3025	8.62
3	A₁	1956	1906	2.58
4	A₁	1460	1423	1.18
5	A₁	1055	1028	3.06
6	B₁	745	726	109.73
7	B₁	626	610	8.50
8	B₁	463	451	62.05
9	B₂	3213	3131	9.46
10	B₂	1050	1023	0.00
11	B₂	722	704	90.54
12	B₂	394	384	12.34

Atom	y (Å)	z (Å)
C1	0.000	-1.246
C2	0.000	0.146
C3	0.000	1.389
H4	0.934	-1.805
H5	-0.934	-1.805
H6	0.000	2.455

	C1	C2	C3	H4	H5	H6
C1		1.3918	2.6350	1.0884	1.0884	3.7010
C2	1.3918		1.2432	2.1629	2.1629	2.3091
C3	2.6350	1.2432		3.3278	3.3278	1.0660
H4	1.0884	2.1629	3.3278		1.8678	4.3612
H5	1.0884	2.1629	3.3278	1.8678		4.3612
H6	3.7010	2.3091	1.0660	4.3612	4.3612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.904
C2	C1	H5	120.904	C2	C3	H6	180.000
H4	C1	H5	118.191

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

using model chemistry: B3LYP/CEP-121G

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	0.891
3	C	-1.152
4	H	0.156
5	H	0.156
6	H	0.318

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

<r²>	38.987
(<r²>)^1/2	6.244

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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