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	hartrees
Energy at 0K	-303.412279
Energy at 298.15K	-303.421260
HF Energy	-303.412279
Nuclear repulsion energy	233.942639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3343	14.45
2	A	3539	3122	1.57
3	A	3538	3121	0.84
4	A	3516	3101	0.16
5	A	3500	3088	0.39
6	A	3400	2999	1.93
7	A	3391	2991	0.83
8	A	3363	2966	1.79
9	A	1934	1706	77.68
10	A	1709	1507	3.40
11	A	1699	1499	4.51
12	A	1684	1486	0.99
13	A	1654	1459	1.55
14	A	1593	1405	0.90
15	A	1534	1353	9.80
16	A	1504	1327	22.55
17	A	1438	1269	0.35
18	A	1409	1243	2.07
19	A	1377	1215	6.13
20	A	1311	1157	93.36
21	A	1220	1076	7.62
22	A	1170	1032	12.13
23	A	1156	1020	23.17
24	A	1009	890	2.22
25	A	958	845	3.62
26	A	905	798	2.61
27	A	807	712	6.07
28	A	683	603	43.20
29	A	625	551	37.89
30	A	537	474	28.84
31	A	402	355	1.57
32	A	338	298	1.25
33	A	240	212	0.01
34	A	185	163	0.14
35	A	93	82	0.05
36	A	41	36	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.204	-0.155	0.082
C2	-0.257	-0.396	0.544
C3	-1.283	0.188	-0.461
C4	-2.737	-0.030	0.010
O5	1.497	1.227	0.109
O6	2.042	-1.003	-0.280
H7	-0.405	-1.480	0.655
H8	-0.399	0.075	1.530
H9	-1.140	-0.288	-1.444
H10	-1.088	1.264	-0.584
H11	-3.443	0.391	-0.717
H12	-2.953	-1.100	0.121
H13	-2.907	0.458	0.979
H14	2.463	1.242	-0.223

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5510	2.5692	3.9436	1.4122	1.2453	2.1623	2.1719	2.8002	2.7772	4.7469	4.2633	4.2522	1.9052
C2	1.5510		1.5510	2.5632	2.4284	2.5156	1.0999	1.1014	2.1780	2.1725	3.5160	2.8185	2.8181	3.2665
C3	2.5692	1.5510		1.5433	3.0224	3.5363	2.1908	2.1815	1.1009	1.1008	2.1842	2.1873	2.1870	3.8997
C4	3.9436	2.5632	1.5433		4.4172	4.8849	2.8206	2.7903	2.1750	2.1780	1.0976	1.0976	1.0976	5.3585
O5	1.4122	2.4284	3.0224	4.4172		2.3273	3.3530	2.6340	3.4143	2.6769	5.0777	5.0213	4.5544	1.0218
O6	1.2453	2.5156	3.5363	4.8849	2.3273		2.6625	3.2231	3.4625	3.8765	5.6758	5.0113	5.3108	2.2847
H7	2.1623	1.0999	2.1908	2.8206	3.3530	2.6625		1.7839	2.5236	3.0876	3.8228	2.6306	3.1810	4.0509
H8	2.1719	1.1014	2.1815	2.7903	2.6340	3.2231	1.7839		3.0858	2.5213	3.7967	3.1446	2.5964	3.5529
H9	2.8002	2.1780	1.1009	2.1750	3.4143	3.4625	2.5236	3.0858		1.7748	2.5087	2.5288	3.0899	4.1008
H10	2.7772	2.1725	1.1008	2.1780	2.6769	3.8765	3.0876	2.5213	1.7748		2.5146	3.0922	2.5298	3.5703
H11	4.7469	3.5160	2.1842	1.0976	5.0777	5.6758	3.8228	3.7967	2.5087	2.5146		1.7795	1.7796	5.9879
H12	4.2633	2.8185	2.1873	1.0976	5.0213	5.0113	2.6306	3.1446	2.5288	3.0922	1.7795		1.7789	5.9109
H13	4.2522	2.8181	2.1870	1.0976	4.5544	5.3108	3.1810	2.5964	3.0899	2.5298	1.7796	1.7789		5.5588
H14	1.9052	3.2665	3.8997	5.3585	1.0218	2.2847	4.0509	3.5529	4.1008	3.5703	5.9879	5.9109	5.5588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.835	C1	C2	H7	108.095
C1	C2	H8	108.749	C1	O5	H14	101.822
C2	C1	O5	109.981	C2	C1	O6	127.875
C2	C3	C4	111.862	C2	C3	H9	109.257
C2	C3	H10	108.839	C3	C2	H7	110.309
C3	C2	H8	109.500	C3	C4	H11	110.462
C3	C4	H12	110.703	C3	C4	H13	110.684
C4	C3	H9	109.548	C4	C3	H10	109.789
O5	C1	O6	122.142	H7	C2	H8	108.266
H9	C3	H10	107.440	H11	C4	H12	108.315
H11	C4	H13	108.330	H12	C4	H13	108.261

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.205
2	C	-0.163
3	C	-0.137
4	C	-0.233
5	O	-0.228
6	O	-0.225
7	H	0.090
8	H	0.090
9	H	0.078
10	H	0.083
11	H	0.081
12	H	0.078
13	H	0.078
14	H	0.202

	x	y	z	Total
	-0.494	0.789	0.113	0.937
CHELPG
AIM
ESP

	x	y	z
x	4.837	0.035	-0.393
y	0.035	4.055	0.104
z	-0.393	0.104	2.803

<r²>	213.090
(<r²>)^1/2	14.598

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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