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	hartrees
Energy at 0K	-115.929526
Energy at 298.15K	-115.930427
Nuclear repulsion energy	53.137681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3507	3359	48.01
2	A₁	3181	3046	4.15
3	A₁	2031	1945	5.64
4	A₁	1494	1431	1.52
5	A₁	1110	1063	2.95
6	B₁	736	705	72.58
7	B₁	483	463	55.09
8	B₁	427	409	17.73
9	B₂	3278	3140	4.68
10	B₂	1064	1019	0.03
11	B₂	660	632	71.03
12	B₂	370	354	5.92

Atom	y (Å)	z (Å)
C1	0.000	-1.257
C2	0.000	0.114
C3	0.000	1.348
H4	0.928	-1.819
H5	-0.928	-1.819
H6	0.000	2.413

	C1	C2	C3	H4	H5	H6
C1		1.3712	2.6052	1.0851	1.0851	3.6702
C2	1.3712		1.2340	2.1445	2.1445	2.2990
C3	2.6052	1.2340		3.3005	3.3005	1.0649
H4	1.0851	2.1445	3.3005		1.8562	4.3328
H5	1.0851	2.1445	3.3005	1.8562		4.3328
H6	3.6702	2.2990	1.0649	4.3328	4.3328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	121.201
C2	C1	H5	121.201	C2	C3	H6	180.000
H4	C1	H5	117.597

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

using model chemistry: B3PW91/6-31G

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	-0.360
2	C	0.078
3	C	-0.366
4	H	0.186
5	H	0.186
6	H	0.276

	x	y	z	Total
	0.000	0.000	-0.048	0.048
CHELPG
AIM
ESP

<r²>	44.994
(<r²>)^1/2	6.708

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

using model chemistry: B3PW91/6-31G

States and conformations

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