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	hartrees
Energy at 0K	-115.328942
Energy at 298.15K	-115.329879
HF Energy	-115.328942
Nuclear repulsion energy	53.378490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3505	3345	50.69
2	A₁	3184	3039	1.29
3	A₁	2046	1953	6.95
4	A₁	1502	1434	1.60
5	A₁	1100	1050	3.07
6	B₁	711	679	72.97
7	B₁	542	518	49.94
8	B₁	411	393	14.46
9	B₂	3278	3129	1.18
10	B₂	1075	1026	0.27
11	B₂	705	673	60.49
12	B₂	358	341	8.55

Atom	y (Å)	z (Å)
C1	0.000	-1.252
C2	0.000	0.115
C3	0.000	1.340
H4	0.930	-1.808
H5	-0.930	-1.808
H6	0.000	2.402

	C1	C2	C3	H4	H5	H6
C1		1.3669	2.5923	1.0836	1.0836	3.6538
C2	1.3669		1.2254	2.1358	2.1358	2.2869
C3	2.5923	1.2254		3.2825	3.2825	1.0616
H4	1.0836	2.1358	3.2825		1.8606	4.3110
H5	1.0836	2.1358	3.2825	1.8606		4.3110
H6	3.6538	2.2869	1.0616	4.3110	4.3110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.849
C2	C1	H5	120.849	C2	C3	H6	180.000
H4	C1	H5	118.303

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

using model chemistry: mPW1PW91/3-21G

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	-0.441
2	C	-0.001
3	C	-0.340
4	H	0.245
5	H	0.245
6	H	0.291

	x	y	z	Total
	0.000	0.000	-0.096	0.096
CHELPG
AIM
ESP

<r²>	44.741
(<r²>)^1/2	6.689

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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