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	hartrees
Energy at 0K	-307.024041
Energy at 298.15K	-307.033549
HF Energy	-305.947705
Nuclear repulsion energy	239.600442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3867	48.19
2	A	3172	3172	28.99
3	A	3156	3156	29.44
4	A	3152	3152	28.57
5	A	3131	3131	0.23
6	A	3102	3102	19.88
7	A	3086	3086	10.28
8	A	3073	3073	23.30
9	A	1927	1927	336.02
10	A	1549	1549	12.24
11	A	1539	1539	11.37
12	A	1533	1533	1.96
13	A	1523	1523	9.85
14	A	1460	1460	12.16
15	A	1448	1448	45.39
16	A	1422	1422	9.35
17	A	1362	1362	0.64
18	A	1326	1326	5.17
19	A	1312	1312	94.23
20	A	1264	1264	121.45
21	A	1147	1147	6.96
22	A	1126	1126	62.18
23	A	1088	1088	4.60
24	A	953	953	2.01
25	A	918	918	1.41
26	A	902	902	7.65
27	A	770	770	38.50
28	A	747	747	20.54
29	A	644	644	87.60
30	A	598	598	63.02
31	A	444	444	3.18
32	A	340	340	1.39
33	A	248	248	0.02
34	A	192	192	0.03
35	A	94	94	0.21
36	A	41	41	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.147	0.079
C2	-0.234	-0.377	0.534
C3	-1.255	0.236	-0.435
C4	-2.692	-0.042	0.004
O5	1.510	1.160	0.109
O6	1.949	-0.991	-0.290
H7	-0.377	-1.456	0.617
H8	-0.358	0.067	1.527
H9	-1.088	-0.177	-1.437
H10	-1.083	1.313	-0.503
H11	-3.410	0.398	-0.694
H12	-2.888	-1.117	0.052
H13	-2.888	0.379	0.995
H14	2.414	1.231	-0.209

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5058	2.5208	3.8770	1.3476	1.1978	2.1058	2.1253	2.7301	2.7575	4.6887	4.1850	4.2051	1.8710
C2	1.5058		1.5355	2.5367	2.3635	2.4126	1.0916	1.0952	2.1569	2.1570	3.4916	2.7971	2.7973	3.1867
C3	2.5208	1.5355		1.5280	2.9663	3.4337	2.1777	2.1646	1.0957	1.0934	2.1759	2.1760	2.1750	3.8091
C4	3.8770	2.5367	1.5280		4.3722	4.7459	2.7817	2.7894	2.1603	2.1641	1.0930	1.0940	1.0942	5.2672
O5	1.3476	2.3635	2.9663	4.3722		2.2307	3.2653	2.5875	3.3056	2.6689	5.0431	4.9534	4.5537	0.9611
O6	1.1978	2.4126	3.4337	4.7459	2.2307		2.5390	3.1214	3.3463	3.8137	5.5500	4.8507	5.1881	2.2719
H7	2.1058	1.0916	2.1777	2.7817	3.2653	2.5390		1.7749	2.5220	3.0697	3.7888	2.5966	3.1331	3.9618
H8	2.1253	1.0952	2.1646	2.7894	2.5875	3.1214	1.7749		3.0622	2.4897	3.7887	3.1593	2.6038	3.4722
H9	2.7301	2.1569	1.0957	2.1603	3.3056	3.3463	2.5220	3.0622		1.7587	2.5045	2.5184	3.0756	3.9694
H10	2.7575	2.1570	1.0934	2.1641	2.6689	3.8137	3.0697	2.4897	1.7587		2.5078	3.0781	2.5243	3.5105
H11	4.6887	3.4916	2.1759	1.0930	5.0431	5.5500	3.7888	3.7887	2.5045	2.5078		1.7673	1.7674	5.9034
H12	4.1850	2.7971	2.1760	1.0940	4.9534	4.8507	2.5966	3.1593	2.5184	3.0781	1.7673		1.7683	5.8054
H13	4.2051	2.7973	2.1750	1.0942	4.5537	5.1881	3.1331	2.6038	3.0756	2.5243	1.7674	1.7683		5.5034
H14	1.8710	3.1867	3.8091	5.2672	0.9611	2.2719	3.9618	3.4722	3.9694	3.5105	5.9034	5.8054	5.5034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.961	C1	C2	H7	107.262
C1	C2	H8	108.563	C1	O5	H14	107.079
C2	C1	O5	111.730	C2	C1	O6	125.962
C2	C3	C4	111.795	C2	C3	H9	108.971
C2	C3	H10	109.107	C3	C2	H7	110.843
C3	C2	H8	109.600	C3	C4	H11	111.149
C3	C4	H12	111.095	C3	C4	H13	111.003
C4	C3	H9	109.749	C4	C3	H10	110.182
O5	C1	O6	122.300	H7	C2	H8	108.509
H9	C3	H10	106.905	H11	C4	H12	107.812
H11	C4	H13	107.807	H12	C4	H13	107.820

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

using model chemistry: MP3=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 C4H8O2 (Butanoic acid)

using model chemistry: MP3=FULL/6-311G*

States and conformations

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