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	hartrees
Energy at 0K	-306.787005
Energy at 298.15K	-306.796483
HF Energy	-305.876944
Nuclear repulsion energy	238.666487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3540	60.96
2	A	3164	2995	37.03
3	A	3157	2989	27.08
4	A	3152	2983	16.14
5	A	3130	2962	0.27
6	A	3093	2928	19.36
7	A	3081	2916	8.16
8	A	3074	2910	20.67
9	A	1915	1812	291.23
10	A	1563	1479	6.33
11	A	1552	1469	7.94
12	A	1549	1466	1.43
13	A	1532	1450	7.72
14	A	1473	1394	6.63
15	A	1449	1372	39.99
16	A	1426	1350	30.92
17	A	1361	1288	0.98
18	A	1335	1263	0.30
19	A	1304	1235	32.96
20	A	1260	1192	149.26
21	A	1154	1092	5.42
22	A	1128	1068	69.44
23	A	1091	1032	6.96
24	A	954	903	1.67
25	A	919	870	1.15
26	A	901	852	9.00
27	A	771	729	13.79
28	A	739	699	47.13
29	A	635	601	85.99
30	A	589	557	52.35
31	A	440	416	3.27
32	A	341	323	1.56
33	A	251	238	0.03
34	A	194	183	0.06
35	A	93	88	0.23
36	A	45	43	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.149	0.075
C2	-0.235	-0.409	0.507
C3	-1.262	0.256	-0.422
C4	-2.697	-0.053	0.005
O5	1.486	1.175	0.122
O6	1.985	-0.980	-0.289
H7	-0.372	-1.495	0.529
H8	-0.359	-0.026	1.529
H9	-1.098	-0.096	-1.450
H10	-1.094	1.339	-0.427
H11	-3.419	0.426	-0.666
H12	-2.889	-1.133	-0.009
H13	-2.890	0.310	1.023
H14	2.410	1.252	-0.185

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5070	2.5292	3.8833	1.3586	1.2098	2.1078	2.1242	2.7450	2.7668	4.6978	4.1914	4.2088	1.8789
C2	1.5070		1.5359	2.5372	2.3713	2.4264	1.0948	1.0984	2.1608	2.1599	3.4938	2.7982	2.7986	3.1992
C3	2.5292	1.5359		1.5285	2.9489	3.4767	2.1824	2.1680	1.0987	1.0963	2.1769	2.1782	2.1772	3.8121
C4	3.8833	2.5372	1.5285		4.3614	4.7815	2.7857	2.7904	2.1627	2.1668	1.0961	1.0969	1.0971	5.2742
O5	1.3586	2.3713	2.9489	4.3614		2.2499	3.2788	2.6130	3.2807	2.6429	5.0241	4.9483	4.5514	0.9760
O6	1.2098	2.4264	3.4767	4.7815	2.2499		2.5471	3.1155	3.4102	3.8566	5.5961	4.8839	5.2105	2.2747
H7	2.1078	1.0948	2.1824	2.7857	3.2788	2.5471		1.7772	2.5297	3.0770	3.7951	2.5990	3.1377	3.9743
H8	2.1242	1.0984	2.1680	2.7904	2.6130	3.1155	1.7772		3.0694	2.4956	3.7924	3.1604	2.6031	3.4980
H9	2.7450	2.1608	1.0987	2.1627	3.2807	3.4102	2.5297	3.0694		1.7622	2.5049	2.5218	3.0807	3.9648
H10	2.7668	2.1599	1.0963	2.1668	2.6429	3.8566	3.0770	2.4956	1.7622		2.5092	3.0834	2.5274	3.5129
H11	4.6978	3.4938	2.1769	1.0961	5.0241	5.5961	3.7951	3.7924	2.5049	2.5092		1.7730	1.7730	5.9063
H12	4.1914	2.7982	2.1782	1.0969	4.9483	4.8839	2.5990	3.1604	2.5218	3.0834	1.7730		1.7736	5.8132
H13	4.2088	2.7986	2.1772	1.0971	4.5514	5.2105	3.1377	2.6031	3.0807	2.5274	1.7730	1.7736		5.5168
H14	1.8789	3.1992	3.8121	5.2742	0.9760	2.2747	3.9743	3.4980	3.9648	3.5129	5.9063	5.8132	5.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.437	C1	C2	H7	107.150
C1	C2	H8	108.213	C1	O5	H14	106.020
C2	C1	O5	111.582	C2	C1	O6	126.187
C2	C3	C4	111.776	C2	C3	H9	109.076
C2	C3	H10	109.138	C3	C2	H7	111.001
C3	C2	H8	109.649	C3	C4	H11	111.013
C3	C4	H12	111.063	C3	C4	H13	110.969
C4	C3	H9	109.726	C4	C3	H10	110.191
O5	C1	O6	122.227	H7	C2	H8	108.249
H9	C3	H10	106.800	H11	C4	H12	107.896
H11	C4	H13	107.885	H12	C4	H13	107.873

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

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

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