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	hartrees
Energy at 0K	-115.649783
Energy at 298.15K	-115.650318
HF Energy	-115.256022
Nuclear repulsion energy	53.030891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3315	44.95
2	A₁	3235	3046	5.25
3	A₁	2041	1921	10.05
4	A₁	1517	1428	0.31
5	A₁	1077	1013	4.70
6	B₁	637	600	38.59
7	B₁	421	396	34.05
8	B₁	263	248	23.65
9	B₂	3339	3144	3.54
10	B₂	1066	1004	1.03
11	B₂	576	542	49.57
12	B₂	336	317	1.37

Atom	y (Å)	z (Å)
C1	0.000	-1.266
C2	0.000	0.120
C3	0.000	1.350
H4	0.928	-1.818
H5	-0.928	-1.818
H6	0.000	2.413

	C1	C2	C3	H4	H5	H6
C1		1.3862	2.6165	1.0798	1.0798	3.6797
C2	1.3862		1.2303	2.1487	2.1487	2.2934
C3	2.6165	1.2303		3.3014	3.3014	1.0632
H4	1.0798	2.1487	3.3014		1.8564	4.3320
H5	1.0798	2.1487	3.3014	1.8564		4.3320
H6	3.6797	2.2934	1.0632	4.3320	4.3320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.727
C2	C1	H5	120.727	C2	C3	H6	180.000
H4	C1	H5	118.547

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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