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	hartrees
Energy at 0K	-265.256710
Energy at 298.15K	-265.258265
HF Energy	-264.448359
Nuclear repulsion energy	142.899396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3746	3615
2	A'	3467	3346
3	A'	2124	2050
4	A'	1782	1719
5	A'	1377	1329
6	A'	1189	1148
7	A'	814	785
8	A'	631	609
9	A'	567	547
10	A'	522	504
11	A'	177	171
12	A"	765	738
13	A"	656	633
14	A"	594	573
15	A"	246	237

Atom	x (Å)	y (Å)
C1	0.000	0.503
C2	-0.211	-0.949
C3	-0.471	-2.154
O4	1.323	0.801
O5	-0.895	1.329
H6	-0.684	-3.211
H7	1.354	1.776

	C1	C2	C3	O4	O5	H6	H7
C1		1.4672	2.6980	1.3559	1.2181	3.7762	1.8587
C2	1.4672		1.2323	2.3274	2.3788	2.3107	3.1427
C3	2.6980	1.2323		3.4569	3.5086	1.0785	4.3329
O4	1.3559	2.3274	3.4569		2.2794	4.4864	0.9751
O5	1.2181	2.3788	3.5086	2.2794		4.5449	2.2930
H6	3.7762	2.3107	1.0785	4.4864	4.5449		5.3875
H7	1.8587	3.1427	4.3329	0.9751	2.2930	5.3875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	176.093	C1	O4	H7	104.579
C2	C1	O4	110.996	C2	C1	O5	124.447
C2	C3	H6	179.247	O4	C1	O5	124.556

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

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

States and conformations

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