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	hartrees
Energy at 0K	-306.928768
Energy at 298.15K	-306.938226
HF Energy	-305.946262
Nuclear repulsion energy	238.783387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3633	40.04
2	A	3132	2999	32.72
3	A	3113	2980	33.26
4	A	3110	2977	33.14
5	A	3089	2957	0.32
6	A	3065	2934	20.00
7	A	3046	2916	12.81
8	A	3034	2905	26.59
9	A	1863	1783	304.84
10	A	1541	1475	10.28
11	A	1530	1465	10.00
12	A	1525	1460	1.64
13	A	1514	1450	7.58
14	A	1452	1390	7.53
15	A	1431	1370	32.48
16	A	1410	1350	14.64
17	A	1352	1295	0.94
18	A	1318	1262	2.58
19	A	1298	1243	59.53
20	A	1249	1196	137.81
21	A	1139	1091	5.98
22	A	1115	1068	71.54
23	A	1078	1032	6.12
24	A	941	901	1.85
25	A	909	870	1.29
26	A	891	853	9.20
27	A	762	730	31.20
28	A	740	708	29.45
29	A	637	610	84.96
30	A	590	565	54.51
31	A	438	419	2.81
32	A	338	323	1.41
33	A	246	235	0.02
34	A	191	183	0.03
35	A	94	90	0.21
36	A	39	37	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.148	0.081
C2	-0.236	-0.374	0.539
C3	-1.258	0.233	-0.437
C4	-2.698	-0.044	0.002
O5	1.512	1.167	0.107
O6	1.956	-0.998	-0.290
H7	-0.380	-1.455	0.630
H8	-0.359	0.079	1.532
H9	-1.089	-0.186	-1.438
H10	-1.086	1.313	-0.510
H11	-3.417	0.393	-0.701
H12	-2.895	-1.122	0.056
H13	-2.896	0.384	0.993
H14	2.420	1.234	-0.215

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5098	2.5261	3.8850	1.3549	1.2060	2.1113	2.1308	2.7345	2.7646	4.6987	4.1942	4.2157	1.8764
C2	1.5098		1.5376	2.5413	2.3695	2.4252	1.0947	1.0980	2.1613	2.1610	3.4988	2.8039	2.8032	3.1943
C3	2.5261	1.5376		1.5304	2.9735	3.4450	2.1817	2.1694	1.0990	1.0966	2.1805	2.1807	2.1797	3.8179
C4	3.8850	2.5413	1.5304		4.3819	4.7600	2.7860	2.7973	2.1647	2.1684	1.0962	1.0971	1.0973	5.2791
O5	1.3549	2.3695	2.9735	4.3819		2.2447	3.2749	2.5913	3.3138	2.6748	5.0541	4.9658	4.5644	0.9654
O6	1.2060	2.4252	3.4450	4.7600	2.2447		2.5518	3.1364	3.3539	3.8271	5.5653	4.8648	5.2060	2.2800
H7	2.1113	1.0947	2.1817	2.7860	3.2749	2.5518		1.7790	2.5284	3.0766	3.7964	2.6014	3.1380	3.9723
H8	2.1308	1.0980	2.1694	2.7973	2.5913	3.1364	1.7790		3.0698	2.4948	3.7989	3.1699	2.6117	3.4795
H9	2.7345	2.1613	1.0990	2.1647	3.3138	3.3539	2.5284	3.0698		1.7633	2.5100	2.5239	3.0831	3.9773
H10	2.7646	2.1610	1.0966	2.1684	2.6748	3.8271	3.0766	2.4948	1.7633		2.5127	3.0856	2.5303	3.5192
H11	4.6987	3.4988	2.1805	1.0962	5.0541	5.5653	3.7964	3.7989	2.5100	2.5127		1.7721	1.7721	5.9165
H12	4.1942	2.8039	2.1807	1.0971	4.9658	4.8648	2.6014	3.1699	2.5239	3.0856	1.7721		1.7733	5.8192
H13	4.2157	2.8032	2.1797	1.0973	4.5644	5.2060	3.1380	2.6117	3.0831	2.5303	1.7721	1.7733		5.5176
H14	1.8764	3.1943	3.8179	5.2791	0.9654	2.2800	3.9723	3.4795	3.9773	3.5192	5.9165	5.8192	5.5176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.978	C1	C2	H7	107.247
C1	C2	H8	108.558	C1	O5	H14	106.730
C2	C1	O5	111.498	C2	C1	O6	126.146
C2	C3	C4	111.855	C2	C3	H9	108.981
C2	C3	H10	109.100	C3	C2	H7	110.831
C3	C2	H8	109.669	C3	C4	H11	111.154
C3	C4	H12	111.116	C3	C4	H13	111.024
C4	C3	H9	109.737	C4	C3	H10	110.173
O5	C1	O6	122.346	H7	C2	H8	108.449
H9	C3	H10	106.858	H11	C4	H12	107.789
H11	C4	H13	107.782	H12	C4	H13	107.820

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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