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	hartrees
Energy at 0K	-307.592087
Energy at 298.15K	-307.601560
HF Energy	-307.592087
Nuclear repulsion energy	239.249683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3646	92.58
2	A	3159	3008	19.12
3	A	3151	3000	27.60
4	A	3139	2989	27.44
5	A	3115	2966	0.49
6	A	3089	2942	16.80
7	A	3072	2925	13.36
8	A	3062	2915	21.90
9	A	1879	1789	397.30
10	A	1515	1442	8.53
11	A	1509	1437	10.06
12	A	1503	1431	2.30
13	A	1484	1413	11.13
14	A	1425	1357	8.32
15	A	1403	1336	70.46
16	A	1383	1317	38.31
17	A	1326	1262	1.83
18	A	1293	1231	3.88
19	A	1261	1200	32.27
20	A	1222	1163	135.29
21	A	1125	1071	6.71
22	A	1095	1043	62.49
23	A	1070	1019	6.29
24	A	939	894	2.09
25	A	901	858	2.45
26	A	882	840	5.80
27	A	758	722	23.68
28	A	734	699	34.57
29	A	642	612	85.04
30	A	590	562	47.72
31	A	439	418	3.57
32	A	337	320	1.22
33	A	258	246	0.04
34	A	190	181	0.18
35	A	96	91	0.36
36	A	50	48	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.146	0.079
C2	-0.237	-0.399	0.518
C3	-1.257	0.238	-0.437
C4	-2.690	-0.042	0.009
O5	1.493	1.168	0.118
O6	1.970	-0.982	-0.287
H7	-0.374	-1.482	0.570
H8	-0.368	0.020	1.522
H9	-1.098	-0.157	-1.447
H10	-1.078	1.317	-0.483
H11	-3.411	0.408	-0.677
H12	-2.887	-1.118	0.046
H13	-2.874	0.367	1.008
H14	2.407	1.256	-0.191

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5055	2.5207	3.8718	1.3514	1.2069	2.1075	2.1228	2.7420	2.7490	4.6865	4.1816	4.1909	1.8828
C2	1.5055		1.5353	2.5296	2.3685	2.4211	1.0923	1.0962	2.1586	2.1570	3.4862	2.7851	2.7892	3.1996
C3	2.5207	1.5353		1.5264	2.9552	3.4533	2.1792	2.1626	1.0961	1.0946	2.1745	2.1744	2.1725	3.8110
C4	3.8718	2.5296	1.5264		4.3550	4.7630	2.7832	2.7719	2.1607	2.1643	1.0931	1.0946	1.0948	5.2633
O5	1.3514	2.3685	2.9552	4.3550		2.2390	3.2729	2.5984	3.3036	2.6443	5.0259	4.9406	4.5278	0.9694
O6	1.2069	2.4211	3.4533	4.7630	2.2390		2.5462	3.1216	3.3820	3.8229	5.5720	4.8704	5.1929	2.2819
H7	2.1075	1.0923	2.1792	2.7832	3.2729	2.5462		1.7783	2.5189	3.0715	3.7879	2.5917	3.1400	3.9765
H8	2.1228	1.0962	2.1626	2.7719	2.5984	3.1216	1.7783		3.0628	2.4912	3.7752	3.1333	2.5821	3.4877
H9	2.7420	2.1586	1.0961	2.1607	3.3036	3.3820	2.5189	3.0628		1.7613	2.5032	2.5210	3.0753	3.9823
H10	2.7490	2.1570	1.0946	2.1643	2.6443	3.8229	3.0715	2.4912	1.7613		2.5115	3.0787	2.5194	3.4983
H11	4.6865	3.4862	2.1745	1.0931	5.0259	5.5720	3.7879	3.7752	2.5032	2.5115		1.7686	1.7690	5.9003
H12	4.1816	2.7851	2.1744	1.0946	4.9406	4.8704	2.5917	3.1333	2.5210	3.0787	1.7686		1.7695	5.8068
H13	4.1909	2.7892	2.1725	1.0948	4.5278	5.1929	3.1400	2.5821	3.0753	2.5194	1.7690	1.7695		5.4881
H14	1.8828	3.1996	3.8110	5.2633	0.9694	2.2819	3.9765	3.4877	3.9823	3.4983	5.9003	5.8068	5.4881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.987	C1	C2	H7	107.372
C1	C2	H8	108.337	C1	O5	H14	107.294
C2	C1	O5	111.891	C2	C1	O6	126.060
C2	C3	C4	111.424	C2	C3	H9	109.095
C2	C3	H10	109.061	C3	C2	H7	110.942
C3	C2	H8	109.406	C3	C4	H11	111.146
C3	C4	H12	111.046	C3	C4	H13	110.877
C4	C3	H9	109.873	C4	C3	H10	110.246
O5	C1	O6	122.042	H7	C2	H8	108.699
H9	C3	H10	107.030	H11	C4	H12	107.879
H11	C4	H13	107.907	H12	C4	H13	107.841

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

using model chemistry: M06-2X/6-31+G**

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	0.356
2	C	-0.334
3	C	-0.138
4	C	-0.566
5	O	-0.462
6	O	-0.444
7	H	0.187
8	H	0.186
9	H	0.168
10	H	0.181
11	H	0.165
12	H	0.160
13	H	0.159
14	H	0.383

	x	y	z	Total
	-1.361	1.356	0.344	1.951
CHELPG
AIM
ESP

	x	y	z
x	9.362	-0.220	-0.340
y	-0.220	7.862	0.098
z	-0.340	0.098	6.711

<r²>	207.926
(<r²>)^1/2	14.420

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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