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	hartrees
Energy at 0K	-115.949022
Energy at 298.15K	-115.949842
HF Energy	-115.949022
Nuclear repulsion energy	53.304834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3488	3337	62.20
2	A₁	3178	3040	1.62
3	A₁	2033	1945	0.52
4	A₁	1457	1394	1.25
5	A₁	1106	1058	1.86
6	B₁	692	662	61.54
7	B₁	449	429	51.79
8	B₁	426	407	24.14
9	B₂	3276	3134	0.51
10	B₂	1026	982	0.42
11	B₂	619	592	68.29
12	B₂	364	348	6.53

Atom	y (Å)	z (Å)
C1	0.000	-1.253
C2	0.000	0.113
C3	0.000	1.342
H4	0.931	-1.809
H5	-0.931	-1.809
H6	0.000	2.408

	C1	C2	C3	H4	H5	H6
C1		1.3663	2.5957	1.0837	1.0837	3.6612
C2	1.3663		1.2294	2.1350	2.1350	2.2949
C3	2.5957	1.2294		3.2855	3.2855	1.0655
H4	1.0837	2.1350	3.2855		1.8613	4.3179
H5	1.0837	2.1350	3.2855	1.8613		4.3179
H6	3.6612	2.2949	1.0655	4.3179	4.3179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.820
C2	C1	H5	120.820	C2	C3	H6	180.000
H4	C1	H5	118.359

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

using model chemistry: B1B95/6-31+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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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	-0.595
2	C	0.280
3	C	-0.259
4	H	0.175
5	H	0.175
6	H	0.225

	x	y	z	Total
	0.000	0.000	-0.060	0.060
CHELPG
AIM
ESP

<r²>	45.112
(<r²>)^1/2	6.717

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

using model chemistry: B1B95/6-31+G**

States and conformations

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