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	hartrees
Energy at 0K	-114.518531
Energy at 298.15K	-114.519203
HF Energy	-114.518531
Nuclear repulsion energy	52.869031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3679	3256	125.61
2	A₁	3399	3008	10.60
3	A₁	2154	1906	56.02
4	A₁	1569	1389	1.01
5	A₁	1113	985	6.26
6	B₁	605	536	24.31
7	B₁	545	482	23.50
8	B₁	406	360	1.29
9	B₂	3554	3145	2.10
10	B₂	1095	969	0.01
11	B₂	722	639	20.50
12	B₂	364	322	2.39

Atom	y (Å)	z (Å)
C1	0.000	-1.267
C2	0.000	0.126
C3	0.000	1.348
H4	0.939	-1.834
H5	-0.939	-1.834
H6	0.000	2.428

	C1	C2	C3	H4	H5	H6
C1		1.3929	2.6156	1.0970	1.0970	3.6954
C2	1.3929		1.2226	2.1729	2.1729	2.3025
C3	2.6156	1.2226		3.3177	3.3177	1.0798
H4	1.0970	2.1729	3.3177		1.8790	4.3641
H5	1.0970	2.1729	3.3177	1.8790		4.3641
H6	3.6954	2.3025	1.0798	4.3641	4.3641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.082
C2	C1	H5	121.082	C2	C3	H6	180.000
H4	C1	H5	117.836

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

using model chemistry: B3PW91/STO-3G

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	-0.151
2	C	-0.043
3	C	-0.120
4	H	0.095
5	H	0.095
6	H	0.123

	x	y	z	Total
	0.000	0.000	0.007	0.007
CHELPG
AIM
ESP

<r²>	44.665
(<r²>)^1/2	6.683

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

using model chemistry: B3PW91/STO-3G

States and conformations

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