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	hartrees
Energy at 0K	-267.838303
Energy at 298.15K	-267.845427
HF Energy	-266.941692
Nuclear repulsion energy	177.986034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3781	3639
2	A'	3141	3023
3	A'	3067	2952
4	A'	3062	2947
5	A'	1820	1752
6	A'	1515	1458
7	A'	1481	1425
8	A'	1446	1392
9	A'	1425	1371
10	A'	1328	1278
11	A'	1181	1137
12	A'	1097	1055
13	A'	1019	981
14	A'	823	792
15	A'	619	596
16	A'	468	450
17	A'	255	246
18	A"	3146	3028
19	A"	3105	2989
20	A"	1507	1450
21	A"	1288	1240
22	A"	1122	1080
23	A"	816	785
24	A"	622	599
25	A"	500	481
26	A"	226	217
27	A"	31	30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	-0.602	-0.816	0.000
C3	0.457	-1.914	0.000
O4	-0.966	1.530	0.000
O5	1.180	0.835	0.000
H6	-1.254	-0.888	0.877
H7	-1.254	-0.888	-0.877
H8	-0.022	-2.896	0.000
H9	1.096	-1.837	-0.882
H10	1.096	-1.837	0.882
H11	-0.498	2.379	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5119	2.5264	1.3618	1.2094	2.1141	2.1141	3.4670	2.7880	2.7880	1.8759
C2	1.5119		1.5255	2.3744	2.4300	1.0947	1.0947	2.1597	2.1685	2.1685	3.1970
C3	2.5264	1.5255		3.7268	2.8433	2.1788	2.1788	1.0925	1.0919	1.0919	4.3982
O4	1.3618	2.3744	3.7268		2.2558	2.5887	2.5887	4.5263	4.0454	4.0454	0.9695
O5	1.2094	2.4300	2.8433	2.2558		3.1089	3.1089	3.9206	2.8152	2.8152	2.2799
H6	2.1141	1.0947	2.1788	2.5887	3.1089		1.7531	2.5137	3.0843	2.5340	3.4666
H7	2.1141	1.0947	2.1788	2.5887	3.1089	1.7531		2.5137	2.5340	3.0843	3.4666
H8	3.4670	2.1597	1.0925	4.5263	3.9206	2.5137	2.5137		1.7747	1.7747	5.2970
H9	2.7880	2.1685	1.0919	4.0454	2.8152	3.0843	2.5340	1.7747		1.7638	4.5924
H10	2.7880	2.1685	1.0919	4.0454	2.8152	2.5340	3.0843	1.7747	1.7638		4.5924
H11	1.8759	3.1970	4.3982	0.9695	2.2799	3.4666	3.4666	5.2970	4.5924	4.5924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.561	C1	C2	H6	107.322
C1	C2	H7	107.322	C1	O4	H11	105.925
C2	C1	O4	111.331	C2	C1	O5	126.133
C2	C3	H8	110.068	C2	C3	H9	110.803
C2	C3	H10	110.803	C3	C2	H6	111.457
C3	C2	H7	111.457	O4	C1	O5	122.536
H6	C2	H7	106.394	H8	C3	H9	108.675
H8	C3	H10	108.675	H9	C3	H10	107.741

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: CCSD(T)/TZVP

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 CH3CH2COOH (Propanoic Acid)

using model chemistry: CCSD(T)/TZVP

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)