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	hartrees
Energy at 0K	-306.982083
Energy at 298.15K	-306.991551
HF Energy	-305.963556
Nuclear repulsion energy	239.087566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3706	64.58
2	A	3156	3014	32.17
3	A	3141	3000	31.28
4	A	3137	2996	28.16
5	A	3115	2975	0.06
6	A	3085	2947	20.48
7	A	3070	2932	11.09
8	A	3058	2921	23.97
9	A	1909	1823	309.20
10	A	1534	1465	6.51
11	A	1524	1456	7.25
12	A	1520	1452	1.51
13	A	1505	1438	8.01
14	A	1448	1383	12.36
15	A	1433	1369	33.28
16	A	1411	1348	24.89
17	A	1349	1289	1.20
18	A	1317	1258	0.24
19	A	1292	1234	60.34
20	A	1249	1193	133.45
21	A	1142	1090	3.69
22	A	1112	1062	64.29
23	A	1081	1032	6.97
24	A	946	903	1.79
25	A	911	870	1.29
26	A	894	854	8.12
27	A	766	732	11.22
28	A	736	703	33.02
29	A	625	597	69.07
30	A	577	551	67.81
31	A	439	419	2.31
32	A	336	321	1.30
33	A	246	235	0.02
34	A	190	181	0.03
35	A	92	88	0.20
36	A	42	40	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.148	0.076
C2	-0.234	-0.395	0.521
C3	-1.260	0.249	-0.427
C4	-2.699	-0.049	0.004
O5	1.500	1.167	0.116
O6	1.966	-0.985	-0.290
H7	-0.378	-1.478	0.566
H8	-0.358	0.018	1.530
H9	-1.092	-0.130	-1.443
H10	-1.091	1.331	-0.455
H11	-3.418	0.413	-0.681
H12	-2.887	-1.129	0.016
H13	-2.891	0.340	1.011
H14	2.408	1.232	-0.196

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5108	2.5302	3.8886	1.3526	1.1997	2.1120	2.1285	2.7398	2.7685	4.7010	4.1915	4.2132	1.8625
C2	1.5108		1.5379	2.5416	2.3693	2.4181	1.0934	1.0969	2.1598	2.1603	3.4972	2.7978	2.7996	3.1854
C3	2.5302	1.5379		1.5314	2.9588	3.4565	2.1791	2.1670	1.0976	1.0952	2.1790	2.1777	2.1766	3.8045
C4	3.8886	2.5416	1.5314		4.3728	4.7667	2.7831	2.7950	2.1640	2.1679	1.0951	1.0962	1.0964	5.2690
O5	1.3526	2.3693	2.9588	4.3728		2.2394	3.2752	2.6021	3.2913	2.6585	5.0387	4.9524	4.5572	0.9626
O6	1.1997	2.4181	3.4565	4.7667	2.2394		2.5433	3.1170	3.3783	3.8389	5.5758	4.8644	5.1998	2.2631
H7	2.1120	1.0934	2.1791	2.7831	3.2752	2.5433		1.7794	2.5233	3.0731	3.7911	2.5923	3.1335	3.9610
H8	2.1285	1.0969	2.1670	2.7950	2.6021	3.1170	1.7794		3.0660	2.4907	3.7956	3.1625	2.6059	3.4792
H9	2.7398	2.1598	1.0976	2.1640	3.2913	3.3783	2.5233	3.0660		1.7634	2.5069	2.5199	3.0792	3.9575
H10	2.7685	2.1603	1.0952	2.1679	2.6585	3.8389	3.0731	2.4907	1.7634		2.5114	3.0819	2.5247	3.5103
H11	4.7010	3.4972	2.1790	1.0951	5.0387	5.5758	3.7911	3.7956	2.5069	2.5114		1.7732	1.7736	5.9032
H12	4.1915	2.7978	2.1777	1.0962	4.9524	4.8644	2.5923	3.1625	2.5199	3.0819	1.7732		1.7736	5.8015
H13	4.2132	2.7996	2.1766	1.0964	4.5572	5.1998	3.1335	2.6059	3.0792	2.5247	1.7736	1.7736		5.5080
H14	1.8625	3.1854	3.8045	5.2690	0.9626	2.2631	3.9610	3.4792	3.9575	3.5103	5.9032	5.8015	5.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.185	C1	C2	H7	107.304
C1	C2	H8	108.378	C1	O5	H14	105.883
C2	C1	O5	111.553	C2	C1	O6	125.897
C2	C3	C4	111.800	C2	C3	H9	108.920
C2	C3	H10	109.097	C3	C2	H7	110.681
C3	C2	H8	109.527	C3	C4	H11	111.025
C3	C4	H12	110.864	C3	C4	H13	110.758
C4	C3	H9	109.698	C4	C3	H10	110.144
O5	C1	O6	122.544	H7	C2	H8	108.663
H9	C3	H10	107.056	H11	C4	H12	108.036
H11	C4	H13	108.054	H12	C4	H13	107.982

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

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

States and conformations

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