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	hartrees
Energy at 0K	-116.000328
Energy at 298.15K	-116.001012
Nuclear repulsion energy	53.219785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3382	57.81
2	A₁	3066	3057	2.76
3	A₁	1969	1963	0.05
4	A₁	1424	1420	1.29
5	A₁	1072	1069	0.84
6	B₁	673	671	41.81
7	B₁	405	404	44.55
8	B₁	382	381	10.70
9	B₂	3148	3138	1.77
10	B₂	1007	1004	0.87
11	B₂	580	579	50.27
12	B₂	338	337	3.90

Atom	y (Å)	z (Å)
C1	0.000	-1.255
C2	0.000	0.114
C3	0.000	1.344
H4	0.932	-1.815
H5	-0.932	-1.815
H6	0.000	2.410

	C1	C2	C3	H4	H5	H6
C1		1.3686	2.5990	1.0874	1.0874	3.6651
C2	1.3686		1.2304	2.1424	2.1424	2.2966
C3	2.5990	1.2304		3.2940	3.2940	1.0662
H4	1.0874	2.1424	3.2940		1.8637	4.3272
H5	1.0874	2.1424	3.2940	1.8637		4.3272
H6	3.6651	2.2966	1.0662	4.3272	4.3272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.028
C2	C1	H5	121.028	C2	C3	H6	180.000
H4	C1	H5	117.944

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

using model chemistry: BLYP/cc-pVTZ

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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HF vs MP2 Bad vib. Calc. vs exp. 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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	-0.303
2	C	0.097
3	C	-0.150
4	H	0.114
5	H	0.114
6	H	0.127

	x	y	z	Total
	0.000	0.000	-0.065	0.065
CHELPG
AIM
ESP

<r²>	45.306
(<r²>)^1/2	6.731

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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