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	hartrees
Energy at 0K	-115.963260
Energy at 298.15K	-115.964067
Nuclear repulsion energy	53.217030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3482	3343	61.09
2	A₁	3171	3044	2.09
3	A₁	2018	1937	1.23
4	A₁	1458	1400	1.15
5	A₁	1100	1057	2.38
6	B₁	693	665	61.08
7	B₁	439	422	55.66
8	B₁	425	408	21.28
9	B₂	3267	3137	0.48
10	B₂	1029	987	0.37
11	B₂	614	589	70.34
12	B₂	363	349	6.39

Atom	y (Å)	z (Å)
C1	0.000	-1.256
C2	0.000	0.113
C3	0.000	1.344
H4	0.932	-1.812
H5	-0.932	-1.812
H6	0.000	2.411

	C1	C2	C3	H4	H5	H6
C1		1.3692	2.6002	1.0853	1.0853	3.6669
C2	1.3692		1.2310	2.1393	2.1393	2.2977
C3	2.6002	1.2310		3.2914	3.2914	1.0667
H4	1.0853	2.1393	3.2914		1.8636	4.3250
H5	1.0853	2.1393	3.2914	1.8636		4.3250
H6	3.6669	2.2977	1.0667	4.3250	4.3250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.848
C2	C1	H5	120.848	C2	C3	H6	180.000
H4	C1	H5	118.303

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

using model chemistry: B3PW91/6-31+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	-0.610
2	C	0.252
3	C	-0.236
4	H	0.179
5	H	0.179
6	H	0.236

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

<r²>	45.195
(<r²>)^1/2	6.723

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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