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	hartrees
Energy at 0K	-268.321272
Energy at 298.15K	-268.328470
HF Energy	-267.981403
Nuclear repulsion energy	178.719832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3600	63.48
2	A'	3143	3004	19.83
3	A'	3076	2940	18.74
4	A'	3071	2935	10.41
5	A'	1816	1736	252.19
6	A'	1520	1452	9.87
7	A'	1478	1413	14.33
8	A'	1436	1373	2.47
9	A'	1421	1358	52.54
10	A'	1317	1259	3.88
11	A'	1172	1121	220.11
12	A'	1095	1047	86.17
13	A'	1024	978	1.07
14	A'	824	788	8.78
15	A'	616	589	18.68
16	A'	470	449	19.73
17	A'	254	243	2.65
18	A"	3148	3009	20.16
19	A"	3098	2961	2.95
20	A"	1513	1446	6.96
21	A"	1299	1241	0.06
22	A"	1123	1073	0.32
23	A"	821	785	14.54
24	A"	661	632	82.58
25	A"	527	504	24.37
26	A"	218	208	0.01
27	A"	51	49	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-0.597	-0.811	0.000
C3	0.452	-1.910	0.000
O4	-0.961	1.524	0.000
O5	1.176	0.835	0.000
H6	-1.252	-0.882	0.868
H7	-1.252	-0.882	-0.868
H8	-0.024	-2.887	0.000
H9	1.090	-1.837	-0.876
H10	1.090	-1.837	0.876
H11	-0.498	2.373	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5037	2.5191	1.3546	1.2053	2.1036	2.1036	3.4560	2.7825	2.7825	1.8714
C2	1.5037		1.5185	2.3632	2.4190	1.0899	1.0899	2.1535	2.1600	2.1600	3.1856
C3	2.5191	1.5185		3.7125	2.8382	2.1711	2.1711	1.0871	1.0865	1.0865	4.3863
O4	1.3546	2.3632	3.7125		2.2447	2.5737	2.5737	4.5093	4.0332	4.0332	0.9672
O5	1.2053	2.4190	2.8382	2.2447		3.0974	3.0974	3.9104	2.8128	2.8128	2.2728
H6	2.1036	1.0899	2.1711	2.5737	3.0974		1.7362	2.5069	3.0726	2.5297	3.4517
H7	2.1036	1.0899	2.1711	2.5737	3.0974	1.7362		2.5069	2.5297	3.0726	3.4517
H8	3.4560	2.1535	1.0871	4.5093	3.9104	2.5069	2.5069		1.7640	1.7640	5.2812
H9	2.7825	2.1600	1.0865	4.0332	2.8128	3.0726	2.5297	1.7640		1.7521	4.5836
H10	2.7825	2.1600	1.0865	4.0332	2.8128	2.5297	3.0726	1.7640	1.7521		4.5836
H11	1.8714	3.1856	4.3863	0.9672	2.2728	3.4517	3.4517	5.2812	4.5836	4.5836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.930	C1	C2	H6	107.331
C1	C2	H7	107.331	C1	O4	H11	106.216
C2	C1	O4	111.432	C2	C1	O5	126.143
C2	C3	H8	110.380	C2	C3	H9	110.941
C2	C3	H10	110.941	C3	C2	H6	111.625
C3	C2	H7	111.625	O4	C1	O5	122.425
H6	C2	H7	105.595	H8	C3	H9	108.501
H8	C3	H10	108.501	H9	C3	H10	107.476

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

using model chemistry: B2PLYP=FULL/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 CH3CH2COOH (Propanoic Acid)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

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