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	hartrees
Energy at 0K	-115.974637
Energy at 298.15K	-115.975463
HF Energy	-115.974637
Nuclear repulsion energy	53.152122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3499	3353	63.17
2	A₁	3176	3043	1.26
3	A₁	2029	1944	4.01
4	A₁	1437	1377	0.97
5	A₁	1108	1062	2.63
6	B₁	669	641	42.76
7	B₁	471	452	43.52
8	B₁	415	398	5.80
9	B₂	3284	3147	0.16
10	B₂	1016	974	0.33
11	B₂	641	615	45.46
12	B₂	353	339	4.71

Atom	y (Å)	z (Å)
C1	0.000	-1.256
C2	0.000	0.113
C3	0.000	1.345
H4	0.938	-1.813
H5	-0.938	-1.813
H6	0.000	2.416

	C1	C2	C3	H4	H5	H6
C1		1.3698	2.6012	1.0903	1.0903	3.6722
C2	1.3698		1.2314	2.1423	2.1423	2.3024
C3	2.6012	1.2314		3.2939	3.2939	1.0710
H4	1.0903	2.1423	3.2939		1.8753	4.3313
H5	1.0903	2.1423	3.2939	1.8753		4.3313
H6	3.6722	2.3024	1.0710	4.3313	4.3313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H4	120.684
C2	C1	H5	120.684	C2	C3	H6	180.000
H4	C1	H5	118.631

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.074
2	C	0.260
3	C	-0.364
4	H	0.082
5	H	0.082
6	H	0.013

	x	y	z	Total
	0.000	0.000	-0.072	0.072
CHELPG
AIM
ESP

<r²>	45.026
(<r²>)^1/2	6.710

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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