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	hartrees
Energy at 0K	-115.996910
Energy at 298.15K	-115.997742
Nuclear repulsion energy	53.517632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3332	58.57
2	A₁	3150	3029	1.79
3	A₁	2010	1933	1.94
4	A₁	1450	1394	1.40
5	A₁	1095	1053	2.19
6	B₁	688	662	43.88
7	B₁	471	453	47.54
8	B₁	407	391	9.84
9	B₂	3242	3118	0.38
10	B₂	1024	985	0.88
11	B₂	636	611	50.56
12	B₂	355	341	6.41

Atom	y (Å)	z (Å)
C1	0.000	-1.249
C2	0.000	0.115
C3	0.000	1.335
H4	0.929	-1.803
H5	-0.929	-1.803
H6	0.000	2.398

	C1	C2	C3	H4	H5	H6
C1		1.3631	2.5841	1.0821	1.0821	3.6468
C2	1.3631		1.2210	2.1310	2.1310	2.2837
C3	2.5841	1.2210		3.2733	3.2733	1.0627
H4	1.0821	2.1310	3.2733		1.8584	4.3029
H5	1.0821	2.1310	3.2733	1.8584		4.3029
H6	3.6468	2.2837	1.0627	4.3029	4.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.829
C2	C1	H5	120.829	C2	C3	H6	180.000
H4	C1	H5	118.341

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

using model chemistry: B3PW91/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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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	-0.306
2	C	0.079
3	C	-0.155
4	H	0.125
5	H	0.125
6	H	0.131

<r²>	44.695
(<r²>)^1/2	6.685

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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