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	hartrees
Energy at 0K	-265.438743
Energy at 298.15K	-265.440340
HF Energy	-264.497156
Nuclear repulsion energy	143.683164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3792	3646
2	A'	3477	3344
3	A'	2126	2044
4	A'	1772	1704
5	A'	1372	1319
6	A'	1185	1139
7	A'	817	786
8	A'	683	657
9	A'	581	559
10	A'	530	510
11	A'	187	180
12	A"	763	734
13	A"	691	665
14	A"	546	525
15	A"	244	235

Atom	x (Å)	y (Å)
C1	0.000	0.499
C2	-0.233	-0.941
C3	-0.474	-2.136
O4	1.324	0.779
O5	-0.879	1.334
H6	-0.693	-3.181
H7	1.379	1.746

	C1	C2	C3	O4	O5	H6	H7
C1		1.4583	2.6773	1.3529	1.2127	3.7444	1.8589
C2	1.4583		1.2195	2.3196	2.3651	2.2869	3.1329
C3	2.6773	1.2195		3.4250	3.4941	1.0674	4.3015
O4	1.3529	2.3196	3.4250		2.2713	4.4437	0.9683
O5	1.2127	2.3651	3.4941	2.2713		4.5193	2.2946
H6	3.7444	2.2869	1.0674	4.4437	4.5193		5.3444
H7	1.8589	3.1329	4.3015	0.9683	2.2946	5.3444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.783	C1	O4	H7	105.217
C2	C1	O4	111.148	C2	C1	O5	124.364
C2	C3	H6	179.616	O4	C1	O5	124.488

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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**

States and conformations

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