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	hartrees
Energy at 0K	-307.789667
Energy at 298.15K	-307.799060
HF Energy	-307.789667
Nuclear repulsion energy	238.518547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3600	32.83
2	A	3114	3009	40.75
3	A	3095	2990	41.25
4	A	3090	2986	39.17
5	A	3066	2963	0.11
6	A	3051	2949	26.78
7	A	3033	2931	13.92
8	A	3027	2925	26.74
9	A	1832	1771	326.50
10	A	1526	1475	9.32
11	A	1518	1467	9.75
12	A	1512	1461	1.63
13	A	1492	1442	5.90
14	A	1429	1381	3.16
15	A	1393	1346	16.82
16	A	1379	1332	29.22
17	A	1339	1294	1.79
18	A	1306	1262	0.14
19	A	1276	1233	33.03
20	A	1215	1174	147.20
21	A	1120	1082	7.71
22	A	1085	1048	108.58
23	A	1045	1009	3.33
24	A	919	888	0.76
25	A	901	870	3.17
26	A	875	846	10.89
27	A	763	737	18.85
28	A	742	717	44.62
29	A	638	616	78.55
30	A	586	567	47.19
31	A	431	416	2.97
32	A	332	321	1.08
33	A	246	238	0.02
34	A	187	181	0.03
35	A	94	91	0.24
36	A	32	31	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.146	0.087
C2	-0.235	-0.327	0.563
C3	-1.265	0.185	-0.462
C4	-2.705	-0.023	0.010
O5	1.548	1.163	0.085
O6	1.932	-1.019	-0.276
H7	-0.380	-1.392	0.753
H8	-0.362	0.211	1.507
H9	-1.110	-0.333	-1.415
H10	-1.083	1.247	-0.651
H11	-3.419	0.343	-0.731
H12	-2.920	-1.082	0.181
H13	-2.898	0.509	0.947
H14	2.455	1.204	-0.254

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5090	2.5329	3.8926	1.3582	1.2044	2.1090	2.1305	2.7493	2.7621	4.7022	4.2120	4.2243	1.8841
C2	1.5090		1.5405	2.5486	2.3726	2.4242	1.0914	1.0947	2.1621	2.1610	3.5017	2.8151	2.8176	3.2014
C3	2.5329	1.5405		1.5293	3.0280	3.4211	2.1787	2.1666	1.0955	1.0937	2.1766	2.1817	2.1810	3.8627
C4	3.8926	2.5486	1.5293		4.4157	4.7505	2.7976	2.7900	2.1606	2.1637	1.0931	1.0942	1.0943	5.3103
O5	1.3582	2.3726	3.0280	4.4157		2.2444	3.2701	2.5647	3.3988	2.7332	5.1002	5.0016	4.5763	0.9694
O6	1.2044	2.4242	3.4211	4.7505	2.2444		2.5579	3.1549	3.3196	3.7897	5.5403	4.8737	5.2113	2.2830
H7	2.1090	1.0914	2.1787	2.7976	3.2701	2.5579		1.7721	2.5202	3.0707	3.8010	2.6217	3.1608	3.9739
H8	2.1305	1.0947	2.1666	2.7900	2.5647	3.1549	1.7721		3.0648	2.5003	3.7915	3.1586	2.6146	3.4678
H9	2.7493	2.1621	1.0955	2.1606	3.3988	3.3196	2.5202	3.0648		1.7549	2.5012	2.5267	3.0793	4.0518
H10	2.7621	2.1610	1.0937	2.1637	2.7332	3.7897	3.0707	2.5003	1.7549		2.5065	3.0814	2.5289	3.5605
H11	4.7022	3.5017	2.1766	1.0931	5.1002	5.5403	3.8010	3.7915	2.5012	2.5065		1.7646	1.7647	5.9563
H12	4.2120	2.8151	2.1817	1.0942	5.0016	4.8737	2.6217	3.1586	2.5267	3.0814	1.7646		1.7658	5.8574
H13	4.2243	2.8176	2.1810	1.0943	4.5763	5.2113	3.1608	2.6146	3.0793	2.5289	1.7647	1.7658		5.5306
H14	1.8841	3.2014	3.8627	5.3103	0.9694	2.2830	3.9739	3.4678	4.0518	3.5605	5.9563	5.8574	5.5306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.312	C1	C2	H7	107.300
C1	C2	H8	108.780	C1	O5	H14	106.890
C2	C1	O5	111.575	C2	C1	O6	126.242
C2	C3	C4	112.239	C2	C3	H9	109.049
C2	C3	H10	109.066	C3	C2	H7	110.583
C3	C2	H8	109.442	C3	C4	H11	111.110
C3	C4	H12	111.454	C3	C4	H13	111.384
C4	C3	H9	109.701	C4	C3	H10	110.049
O5	C1	O6	122.172	H7	C2	H8	108.316
H9	C3	H10	106.569	H11	C4	H12	107.555
H11	C4	H13	107.560	H12	C4	H13	107.581

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

using model chemistry: B3LYPultrafine/6-311G*

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	0.408
2	C	-0.463
3	C	-0.415
4	C	-0.615
5	O	-0.504
6	O	-0.329
7	H	0.233
8	H	0.227
9	H	0.215
10	H	0.221
11	H	0.214
12	H	0.209
13	H	0.207
14	H	0.392

	x	y	z	Total
	-1.032	1.287	0.219	1.664
CHELPG
AIM
ESP

	x	y	z
x	8.983	-0.032	-0.338
y	-0.032	7.349	0.038
z	-0.338	0.038	6.233

<r²>	209.399
(<r²>)^1/2	14.471

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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