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	hartrees
Energy at 0K	-115.583603
Energy at 298.15K	-115.584477
HF Energy	-115.250427
Nuclear repulsion energy	53.383083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3568	3303	47.48
2	A₁	3266	3024	3.40
3	A₁	2173	2011	10.81
4	A₁	1529	1415	0.04
5	A₁	1098	1016	7.39
6	B₁	647	599	42.68
7	B₁	495	459	68.92
8	B₁	400	370	0.90
9	B₂	3366	3117	2.06
10	B₂	1094	1012	0.60
11	B₂	695	643	55.26
12	B₂	389	360	4.53

Atom	y (Å)	z (Å)
C1	0.000	-1.259
C2	0.000	0.126
C3	0.000	1.337
H4	0.929	-1.810
H5	-0.929	-1.810
H6	0.000	2.400

	C1	C2	C3	H4	H5	H6
C1		1.3844	2.5954	1.0801	1.0801	3.6588
C2	1.3844		1.2111	2.1472	2.1472	2.2744
C3	2.5954	1.2111		3.2813	3.2813	1.0634
H4	1.0801	2.1472	3.2813		1.8572	4.3117
H5	1.0801	2.1472	3.2813	1.8572		4.3117
H6	3.6588	2.2744	1.0634	4.3117	4.3117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.715
C2	C1	H5	120.715	C2	C3	H6	180.000
H4	C1	H5	118.570

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

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

using model chemistry: CISD/6-31G*

States and conformations

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