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	hartrees
Energy at 0K	-265.251093
Energy at 298.15K	-265.252676
HF Energy	-264.450120
Nuclear repulsion energy	143.217652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3756	3618
2	A'	3461	3334
3	A'	2164	2084
4	A'	1826	1759
5	A'	1391	1340
6	A'	1209	1164
7	A'	823	793
8	A'	634	610
9	A'	574	553
10	A'	528	508
11	A'	180	174
12	A"	770	741
13	A"	671	646
14	A"	591	569
15	A"	245	236

Atom	x (Å)	y (Å)
C1	0.000	0.504
C2	-0.223	-0.948
C3	-0.469	-2.151
O4	1.320	0.796
O5	-0.887	1.330
H6	-0.678	-3.209
H7	1.359	1.770

	C1	C2	C3	O4	O5	H6	H7
C1		1.4681	2.6954	1.3525	1.2122	3.7741	1.8573
C2	1.4681		1.2281	2.3284	2.3724	2.3069	3.1440
C3	2.6954	1.2281		3.4476	3.5056	1.0789	4.3256
O4	1.3525	2.3284	3.4476		2.2709	4.4762	0.9743
O5	1.2122	2.3724	3.5056	2.2709		4.5438	2.2885
H6	3.7741	2.3069	1.0789	4.4762	4.5438		5.3794
H7	1.8573	3.1440	4.3256	0.9743	2.2885	5.3794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.148	C1	O4	H7	104.758
C2	C1	O4	111.216	C2	C1	O5	124.253
C2	C3	H6	179.607	O4	C1	O5	124.531

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

using model chemistry: CCSD(T)=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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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