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	hartrees
Energy at 0K	-265.641360
Energy at 298.15K
HF Energy	-265.641360
Nuclear repulsion energy	144.608357

Atom	x (Å)	y (Å)
C1	0.000	0.488
C2	-0.218	-0.940
C3	-0.459	-2.123
O4	1.307	0.796
O5	-0.886	1.311
H6	-0.673	-3.169
H7	1.366	1.764

	C1	C2	C3	O4	O5	H6	H7
C1		1.4445	2.6510	1.3424	1.2088	3.7185	1.8687
C2	1.4445		1.2074	2.3099	2.3475	2.2752	3.1331
C3	2.6510	1.2074		3.4110	3.4598	1.0678	4.2936
O4	1.3424	2.3099	3.4110		2.2524	4.4315	0.9699
O5	1.2088	2.3475	3.4598	2.2524		4.4845	2.2968
H6	3.7185	2.2752	1.0678	4.4315	4.4845		5.3375
H7	1.8687	3.1331	4.2936	0.9699	2.2968	5.3375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.142	C1	O4	H7	106.723
C2	C1	O4	111.907	C2	C1	O5	124.199
C2	C3	H6	179.933	O4	C1	O5	123.894

Number	Element	Mulliken
1	C	0.338
2	C	0.359
3	C	-0.512
4	O	-0.413
5	O	-0.408
6	H	0.256
7	H	0.380

All results from a given calculation for C₃H₂O₂ (Propiolic acid)

using model chemistry: HSEh1PBE/6-31+G**

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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	x	y	z	Total
	1.260	-1.205	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	5.101	0.540	0.000
y	0.540	8.921	0.000
z	0.000	0.000	3.265

<r²>	105.879
(<r²>)^1/2	10.290

All results from a given calculation for C3H2O2 (Propiolic acid)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₂O₂ (Propiolic acid)