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	hartrees
Energy at 0K	-115.990521
Energy at 298.15K	-115.991264
HF Energy	-115.990521
Nuclear repulsion energy	53.465005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3485	3326	44.86
2	A₁	3171	3026	4.36
3	A₁	2021	1928	4.25
4	A₁	1468	1401	1.15
5	A₁	1099	1049	2.80
6	B₁	667	636	50.31
7	B₁	430	411	59.55
8	B₁	388	370	1.06
9	B₂	3266	3117	2.22
10	B₂	1040	993	0.27
11	B₂	615	587	54.50
12	B₂	352	336	5.55

Atom	y (Å)	z (Å)
C1	0.000	-1.250
C2	0.000	0.115
C3	0.000	1.337
H4	0.929	-1.806
H5	-0.929	-1.806
H6	0.000	2.400

	C1	C2	C3	H4	H5	H6
C1		1.3657	2.5870	1.0827	1.0827	3.6503
C2	1.3657		1.2213	2.1342	2.1342	2.2846
C3	2.5870	1.2213		3.2771	3.2771	1.0633
H4	1.0827	2.1342	3.2771		1.8587	4.3074
H5	1.0827	2.1342	3.2771	1.8587		4.3074
H6	3.6503	2.2846	1.0633	4.3074	4.3074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.872
C2	C1	H5	120.872	C2	C3	H6	180.000
H4	C1	H5	118.256

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

using model chemistry: mPW1PW91/6-311G*

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	-0.536
2	C	0.056
3	C	-0.265
4	H	0.247
5	H	0.247
6	H	0.251

	x	y	z	Total
	0.000	0.000	-0.085	0.085
CHELPG
AIM
ESP

<r²>	44.706
(<r²>)^1/2	6.686

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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