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	hartrees
Energy at 0K	-116.051749
Energy at 298.15K	-116.052603
HF Energy	-116.051749
Nuclear repulsion energy	53.534645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3459	3346	61.53
2	A₁	3142	3040	1.87
3	A₁	2009	1944	0.26
4	A₁	1460	1412	1.14
5	A₁	1089	1053	1.54
6	B₁	698	675	43.19
7	B₁	484	468	41.53
8	B₁	410	397	14.81
9	B₂	3231	3126	0.33
10	B₂	1034	1001	1.63
11	B₂	638	617	49.85
12	B₂	356	345	6.91

Atom	y (Å)	z (Å)
C1	0.000	-1.251
C2	0.000	0.117
C3	0.000	1.335
H4	0.929	-1.801
H5	-0.929	-1.801
H6	0.000	2.396

	C1	C2	C3	H4	H5	H6
C1		1.3674	2.5857	1.0803	1.0803	3.6471
C2	1.3674		1.2184	2.1312	2.1312	2.2797
C3	2.5857	1.2184		3.2711	3.2711	1.0614
H4	1.0803	2.1312	3.2711		1.8589	4.2993
H5	1.0803	2.1312	3.2711	1.8589		4.2993
H6	3.6471	2.2797	1.0614	4.2993	4.2993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.638
C2	C1	H5	120.638	C2	C3	H6	180.000
H4	C1	H5	118.725

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

using model chemistry: B3LYPultrafine/aug-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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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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All results from a given calculation for C3H3 (Propargyl radical)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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