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	hartrees
Energy at 0K	-265.510397
Energy at 298.15K	-265.511959
HF Energy	-264.529083
Nuclear repulsion energy	143.855606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3741	3625
2	A'	3463	3356
3	A'	2126	2061
4	A'	1756	1702
5	A'	1364	1322
6	A'	1166	1131
7	A'	811	786
8	A'	642	622
9	A'	577	559
10	A'	520	504
11	A'	179	174
12	A"	760	736
13	A"	666	646
14	A"	595	576
15	A"	236	229

Atom	x (Å)	y (Å)
C1	0.000	0.494
C2	-0.227	-0.941
C3	-0.477	-2.131
O4	1.323	0.782
O5	-0.880	1.329
H6	-0.693	-3.173
H7	1.373	1.751

	C1	C2	C3	O4	O5	H6	H7
C1		1.4535	2.6685	1.3534	1.2130	3.7322	1.8610
C2	1.4535		1.2159	2.3175	2.3626	2.2798	3.1318
C3	2.6685	1.2159		3.4239	3.4841	1.0639	4.3003
O4	1.3534	2.3175	3.4239		2.2693	4.4388	0.9705
O5	1.2130	2.3626	3.4841	2.2693		4.5063	2.2915
H6	3.7322	2.2798	1.0639	4.4388	4.5063		5.3397
H7	1.8610	3.1318	4.3003	0.9705	2.2915	5.3397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.148	C1	O4	H7	105.225
C2	C1	O4	111.257	C2	C1	O5	124.518
C2	C3	H6	179.881	O4	C1	O5	124.225

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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ

States and conformations

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