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	hartrees
Energy at 0K	-265.315569
Energy at 298.15K	-265.316932
HF Energy	-264.463836
Nuclear repulsion energy	142.518081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3711	3619
2	A'	3454	3368
3	A'	2110	2058
4	A'	1717	1675
5	A'	1345	1312
6	A'	1158	1130
7	A'	803	783
8	A'	606	591
9	A'	553	540
10	A'	509	496
11	A'	152	148
12	A"	742	724
13	A"	621	605
14	A"	593	578
15	A"	184	179

Atom	x (Å)	y (Å)
C1	0.000	0.497
C2	-0.207	-0.951
C3	-0.482	-2.154
O4	1.330	0.806
O5	-0.898	1.329
H6	-0.695	-3.209
H7	1.375	1.780

	C1	C2	C3	O4	O5	H6	H7
C1		1.4628	2.6942	1.3656	1.2240	3.7708	1.8809
C2	1.4628		1.2336	2.3349	2.3821	2.3102	3.1566
C3	2.6942	1.2336		3.4706	3.5072	1.0768	4.3503
O4	1.3656	2.3349	3.4706		2.2887	4.4972	0.9750
O5	1.2240	2.3821	3.5072	2.2887		4.5424	2.3178
H6	3.7708	2.3102	1.0768	4.4972	4.5424		5.4019
H7	1.8809	3.1566	4.3503	0.9750	2.3178	5.4019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	175.281	C1	O4	H7	105.739
C2	C1	O4	111.233	C2	C1	O5	124.655
C2	C3	H6	178.550	O4	C1	O5	124.112

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

using model chemistry: MP4=FULL/aug-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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All results from a given calculation for C3H2O2 (Propiolic acid)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

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