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	hartrees
Energy at 0K	-307.724127
Energy at 298.15K	-307.733516
HF Energy	-307.724127
Nuclear repulsion energy	238.122613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3606	47.33
2	A	3130	3007	34.25
3	A	3118	2995	31.51
4	A	3112	2990	28.97
5	A	3088	2967	0.31
6	A	3056	2936	29.92
7	A	3044	2925	5.69
8	A	3041	2922	21.67
9	A	1848	1776	294.68
10	A	1524	1464	4.21
11	A	1514	1455	6.43
12	A	1510	1450	0.97
13	A	1489	1431	4.86
14	A	1430	1374	1.39
15	A	1394	1340	21.15
16	A	1380	1326	48.41
17	A	1331	1279	1.74
18	A	1301	1250	2.70
19	A	1265	1216	15.42
20	A	1212	1164	143.62
21	A	1119	1075	5.90
22	A	1086	1043	86.72
23	A	1047	1006	3.99
24	A	922	886	0.63
25	A	895	860	2.52
26	A	874	840	8.07
27	A	760	730	11.44
28	A	725	697	49.85
29	A	627	602	71.63
30	A	575	552	43.34
31	A	430	413	3.23
32	A	332	319	1.08
33	A	250	240	0.04
34	A	189	182	0.03
35	A	98	94	0.22
36	A	40	39	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.192	-0.147	0.073
C2	-0.233	-0.415	0.497
C3	-1.274	0.247	-0.427
C4	-2.710	-0.049	0.013
O5	1.492	1.178	0.123
O6	1.999	-0.977	-0.284
H7	-0.365	-1.499	0.517
H8	-0.363	-0.036	1.519
H9	-1.121	-0.110	-1.453
H10	-1.100	1.328	-0.443
H11	-3.432	0.426	-0.658
H12	-2.912	-1.125	0.014
H13	-2.899	0.326	1.026
H14	2.414	1.254	-0.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5117	2.5471	3.9038	1.3593	1.2110	2.1101	2.1268	2.7714	2.7744	4.7170	4.2203	4.2276	1.8751
C2	1.5117		1.5410	2.5495	2.3781	2.4308	1.0927	1.0972	2.1640	2.1617	3.5033	2.8133	2.8167	3.2011
C3	2.5471	1.5410		1.5307	2.9700	3.4971	2.1841	2.1668	1.0970	1.0950	2.1781	2.1826	2.1812	3.8310
C4	3.9038	2.5495	1.5307		4.3788	4.8083	2.8033	2.7877	2.1628	2.1667	1.0944	1.0956	1.0958	5.2901
O5	1.3593	2.3781	2.9700	4.3788		2.2510	3.2822	2.6199	3.3125	2.6578	5.0427	4.9718	4.5635	0.9722
O6	1.2110	2.4308	3.4971	4.8083	2.2510		2.5496	3.1166	3.4426	3.8657	5.6218	4.9225	5.2347	2.2718
H7	2.1101	1.0927	2.1841	2.8033	3.2822	2.5496		1.7730	2.5270	3.0756	3.8077	2.6238	3.1644	3.9728
H8	2.1268	1.0972	2.1668	2.7877	2.6199	3.1166	1.7730		3.0674	2.5002	3.7907	3.1539	2.6086	3.5000
H9	2.7714	2.1640	1.0970	2.1628	3.3125	3.4426	2.5270	3.0674		1.7577	2.5024	2.5286	3.0814	3.9982
H10	2.7744	2.1617	1.0950	2.1667	2.6578	3.8657	3.0756	2.5002	1.7577		2.5101	3.0844	2.5292	3.5250
H11	4.7170	3.5033	2.1781	1.0944	5.0427	5.6218	3.8077	3.7907	2.5024	2.5101		1.7685	1.7686	5.9244
H12	4.2203	2.8133	2.1826	1.0956	4.9718	4.9225	2.6238	3.1539	2.5286	3.0844	1.7685		1.7688	5.8368
H13	4.2276	2.8167	2.1812	1.0958	4.5635	5.2347	3.1644	2.6086	3.0814	2.5292	1.7686	1.7688		5.5259
H14	1.8751	3.2011	3.8310	5.2901	0.9722	2.2718	3.9728	3.5000	3.9982	3.5250	5.9244	5.8368	5.5259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.099	C1	C2	H7	107.130
C1	C2	H8	108.165	C1	O5	H14	105.883
C2	C1	O5	111.744	C2	C1	O6	126.089
C2	C3	C4	112.190	C2	C3	H9	109.072
C2	C3	H10	109.002	C3	C2	H7	110.895
C3	C2	H8	109.275	C3	C4	H11	111.050
C3	C4	H12	111.337	C3	C4	H13	111.217
C4	C3	H9	109.689	C4	C3	H10	110.106
O5	C1	O6	122.165	H7	C2	H8	108.118
H9	C3	H10	106.619	H11	C4	H12	107.712
H11	C4	H13	107.710	H12	C4	H13	107.639

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.546
2	C	-0.225
3	C	-0.187
4	C	-0.319
5	O	-0.479
6	O	-0.461
7	H	0.128
8	H	0.126
9	H	0.109
10	H	0.121
11	H	0.108
12	H	0.108
13	H	0.107
14	H	0.321

	x	y	z	Total
	-1.157	1.290	0.302	1.759
CHELPG
AIM
ESP

	x	y	z
x	8.602	-0.067	-0.317
y	-0.067	7.051	0.099
z	-0.317	0.099	5.826

<r²>	209.796
(<r²>)^1/2	14.484

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

using model chemistry: B3LYP/6-31G**

States and conformations

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