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	hartrees
Energy at 0K	-116.053628
Energy at 298.15K	-116.054472
HF Energy	-116.053628
Nuclear repulsion energy	53.515798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3464	3334	60.89
2	A₁	3145	3028	1.86
3	A₁	2010	1935	0.71
4	A₁	1461	1406	1.19
5	A₁	1091	1050	1.66
6	B₁	695	669	45.48
7	B₁	479	461	43.99
8	B₁	410	395	14.16
9	B₂	3236	3115	0.50
10	B₂	1035	996	1.06
11	B₂	641	617	53.93
12	B₂	358	345	6.71

Atom	y (Å)	z (Å)
C1	0.000	-1.251
C2	0.000	0.117
C3	0.000	1.336
H4	0.930	-1.802
H5	-0.930	-1.802
H6	0.000	2.397

	C1	C2	C3	H4	H5	H6
C1		1.3676	2.5867	1.0805	1.0805	3.6484
C2	1.3676		1.2190	2.1318	2.1318	2.2808
C3	2.5867	1.2190		3.2722	3.2722	1.0617
H4	1.0805	2.1318	3.2722		1.8593	4.3008
H5	1.0805	2.1318	3.2722	1.8593		4.3008
H6	3.6484	2.2808	1.0617	4.3008	4.3008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.643
C2	C1	H5	120.643	C2	C3	H6	180.000
H4	C1	H5	118.714

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.223
2	C	-0.273
3	C	-0.021
4	H	0.127
5	H	0.127
6	H	0.264

	x	y	z	Total
	0.000	0.000	-0.097	0.097
CHELPG
AIM
ESP

<r²>	44.910
(<r²>)^1/2	6.701

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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