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	hartrees
Energy at 0K	-307.366011
Energy at 298.15K	-307.375231
HF Energy	-307.366011
Nuclear repulsion energy	236.852463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3633	3592	43.97
2	A	3067	3032	24.92
3	A	3059	3024	27.81
4	A	3051	3016	25.61
5	A	3023	2988	0.67
6	A	2993	2959	25.54
7	A	2980	2946	8.85
8	A	2974	2940	25.41
9	A	1758	1738	335.89
10	A	1463	1447	9.26
11	A	1455	1439	10.71
12	A	1451	1434	1.61
13	A	1430	1413	6.18
14	A	1370	1354	3.61
15	A	1332	1317	16.09
16	A	1318	1303	56.73
17	A	1283	1268	4.68
18	A	1248	1233	3.60
19	A	1214	1201	9.54
20	A	1159	1146	128.74
21	A	1080	1067	8.19
22	A	1043	1031	75.40
23	A	1029	1018	24.65
24	A	900	890	2.49
25	A	865	856	2.47
26	A	847	837	12.12
27	A	737	729	8.71
28	A	705	697	38.59
29	A	611	604	72.29
30	A	558	552	41.77
31	A	416	412	3.32
32	A	323	319	0.99
33	A	243	240	0.03
34	A	182	179	0.05
35	A	96	95	0.27
36	A	28	28	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.189	-0.145	0.084
C2	-0.239	-0.356	0.540
C3	-1.276	0.210	-0.454
C4	-2.715	-0.036	0.013
O5	1.536	1.181	0.098
O6	1.967	-1.017	-0.278
H7	-0.381	-1.440	0.673
H8	-0.371	0.134	1.522
H9	-1.119	-0.257	-1.443
H10	-1.099	1.292	-0.583
H11	-3.441	0.371	-0.710
H12	-2.922	-1.114	0.125
H13	-2.907	0.445	0.988
H14	2.461	1.217	-0.229

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5130	2.5476	3.9058	1.3705	1.2240	2.1180	2.1391	2.7698	2.7825	4.7258	4.2238	4.2353	1.8903
C2	1.5130		1.5448	2.5522	2.3889	2.4436	1.1013	1.1052	2.1727	2.1723	3.5142	2.8196	2.8218	3.2180
C3	2.5476	1.5448		1.5331	3.0258	3.4716	2.1900	2.1754	1.1052	1.1038	2.1864	2.1911	2.1900	3.8768
C4	3.9058	2.5522	1.5331		4.4228	4.7924	2.8031	2.7935	2.1721	2.1753	1.1025	1.1037	1.1039	5.3312
O5	1.3705	2.3889	3.0258	4.4228		2.2711	3.2974	2.5997	3.3904	2.7238	5.1074	5.0146	4.5908	0.9817
O6	1.2240	2.4436	3.4716	4.7924	2.2711		2.5679	3.1672	3.3846	3.8499	5.6000	4.9067	5.2436	2.2890
H7	2.1180	1.1013	2.1900	2.8031	3.2974	2.5679		1.7886	2.5344	3.0917	3.8158	2.6205	3.1679	3.9937
H8	2.1391	1.1052	2.1754	2.7935	2.5997	3.1672	1.7886		3.0835	2.5107	3.8037	3.1657	2.6107	3.5012
H9	2.7698	2.1727	1.1052	2.1721	3.3904	3.3846	2.5344	3.0835		1.7724	2.5152	2.5391	3.0987	4.0578
H10	2.7825	2.1723	1.1038	2.1753	2.7238	3.8499	3.0917	2.5107	1.7724		2.5206	3.1013	2.5409	3.5780
H11	4.7258	3.5142	2.1864	1.1025	5.1074	5.6000	3.8158	3.8037	2.5152	2.5206		1.7809	1.7814	5.9822
H12	4.2238	2.8196	2.1911	1.1037	5.0146	4.9067	2.6205	3.1657	2.5391	3.1013	1.7809		1.7821	5.8772
H13	4.2353	2.8218	2.1900	1.1039	4.5908	5.2436	3.1679	2.6107	3.0987	2.5409	1.7814	1.7821		5.5582
H14	1.8903	3.2180	3.8768	5.3312	0.9817	2.2890	3.9937	3.5012	4.0578	3.5780	5.9822	5.8772	5.5582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.840	C1	C2	H7	107.173
C1	C2	H8	108.570	C1	O5	H14	105.762
C2	C1	O5	111.790	C2	C1	O6	126.131
C2	C3	C4	112.033	C2	C3	H9	109.015
C2	C3	H10	109.060	C3	C2	H7	110.596
C3	C2	H8	109.226	C3	C4	H11	111.056
C3	C4	H12	111.355	C3	C4	H13	111.256
C4	C3	H9	109.769	C4	C3	H10	110.104
O5	C1	O6	122.072	H7	C2	H8	108.311
H9	C3	H10	106.707	H11	C4	H12	107.656
H11	C4	H13	107.684	H12	C4	H13	107.654

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

using model chemistry: PBEPBE/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	0.258
2	C	-0.372
3	C	-0.077
4	C	-0.656
5	O	-0.380
6	O	-0.405
7	H	0.194
8	H	0.192
9	H	0.179
10	H	0.189
11	H	0.175
12	H	0.173
13	H	0.172
14	H	0.357

	x	y	z	Total
	-1.364	1.343	0.305	1.938
CHELPG
AIM
ESP

	x	y	z
x	10.391	-0.105	-0.388
y	-0.105	8.429	0.058
z	-0.388	0.058	7.120

<r²>	211.960
(<r²>)^1/2	14.559

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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