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	hartrees
Energy at 0K	-302.288913
Energy at 298.15K	-302.297905
HF Energy	-301.962733
Nuclear repulsion energy	232.069384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3423	25.55
2	A	3556	3161	4.08
3	A	3555	3160	2.88
4	A	3527	3135	2.62
5	A	3516	3126	0.41
6	A	3409	3030	4.99
7	A	3404	3025	0.19
8	A	3375	3000	3.16
9	A	1857	1650	45.26
10	A	1743	1549	0.47
11	A	1735	1542	1.62
12	A	1719	1528	0.17
13	A	1692	1504	0.42
14	A	1624	1444	0.13
15	A	1570	1395	16.26
16	A	1539	1368	20.71
17	A	1465	1302	0.52
18	A	1437	1278	6.93
19	A	1402	1246	3.99
20	A	1329	1181	94.68
21	A	1236	1099	2.57
22	A	1187	1055	30.10
23	A	1167	1037	9.32
24	A	1016	903	1.02
25	A	972	864	2.68
26	A	904	804	4.67
27	A	813	723	2.19
28	A	663	590	28.03
29	A	607	540	48.60
30	A	539	479	26.00
31	A	400	356	0.62
32	A	339	302	1.42
33	A	240	214	0.01
34	A	186	165	0.09
35	A	91	81	0.02
36	A	45	40	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.214	-0.152	0.084
C2	-0.259	-0.392	0.553
C3	-1.296	0.185	-0.468
C4	-2.764	-0.027	0.011
O5	1.522	1.233	0.106
O6	2.054	-1.014	-0.282
H7	-0.411	-1.481	0.676
H8	-0.402	0.090	1.539
H9	-1.154	-0.304	-1.451
H10	-1.102	1.266	-0.606
H11	-3.475	0.387	-0.724
H12	-2.982	-1.101	0.136
H13	-2.935	0.475	0.979
H14	2.485	1.233	-0.226

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5646	2.5919	3.9806	1.4192	1.2575	2.1808	2.1878	2.8261	2.8020	4.7883	4.3028	4.2902	1.9058
C2	1.5646		1.5654	2.5884	2.4522	2.5364	1.1063	1.1067	2.1961	2.1914	3.5464	2.8448	2.8444	3.2835
C3	2.5919	1.5654		1.5590	3.0605	3.5625	2.2068	2.1992	1.1068	1.1065	2.2031	2.2059	2.2053	3.9310
C4	3.9806	2.5884	1.5590		4.4683	4.9262	2.8449	2.8155	2.1919	2.1944	1.1034	1.1034	1.1033	5.4036
O5	1.4192	2.4522	3.0605	4.4683		2.3413	3.3802	2.6572	3.4566	2.7189	5.1352	5.0735	4.6042	1.0188
O6	1.2575	2.5364	3.5625	4.9262	2.3413		2.6849	3.2502	3.4870	3.9065	5.7201	5.0541	5.3562	2.2892
H7	2.1808	1.1063	2.2068	2.8449	3.3802	2.6849		1.7922	2.5418	3.1093	3.8522	2.6552	3.2073	4.0704
H8	2.1878	1.1067	2.1992	2.8155	2.6572	3.2502	1.7922		3.1078	2.5441	3.8277	3.1697	2.6224	3.5718
H9	2.8261	2.1961	1.1068	2.1919	3.4566	3.4870	2.5418	3.1078		1.7841	2.5279	2.5485	3.1110	4.1364
H10	2.8020	2.1914	1.1065	2.1944	2.7189	3.9065	3.1093	2.5441	1.7841		2.5330	3.1132	2.5487	3.6073
H11	4.7883	3.5464	2.2031	1.1034	5.1352	5.7201	3.8522	3.8277	2.5279	2.5330		1.7884	1.7885	6.0402
H12	4.3028	2.8448	2.2059	1.1034	5.0735	5.0541	2.6552	3.1697	2.5485	3.1132	1.7884		1.7880	5.9564
H13	4.2902	2.8444	2.2053	1.1033	4.6042	5.3562	3.2073	2.6224	3.1110	2.5487	1.7885	1.7880		5.6038
H14	1.9058	3.2835	3.9310	5.4036	1.0188	2.2892	4.0704	3.5718	4.1364	3.6073	6.0402	5.9564	5.6038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.802	C1	C2	H7	108.247
C1	C2	H8	108.761	C1	O5	H14	101.570
C2	C1	O5	110.442	C2	C1	O6	127.653
C2	C3	C4	111.879	C2	C3	H9	109.335
C2	C3	H10	108.987	C3	C2	H7	110.195
C3	C2	H8	109.581	C3	C4	H11	110.519
C3	C4	H12	110.738	C3	C4	H13	110.693
C4	C3	H9	109.448	C4	C3	H10	109.658
O5	C1	O6	121.903	H7	C2	H8	108.167
H9	C3	H10	107.428	H11	C4	H12	108.273
H11	C4	H13	108.285	H12	C4	H13	108.244

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: MP2=FULL/STO-3G

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 C4H8O2 (Butanoic acid)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)