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	hartrees
Energy at 0K	-307.667633
Energy at 298.15K	-307.676933
HF Energy	-307.667633
Nuclear repulsion energy	235.541650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3506	33.68
2	A	3156	3034	47.39
3	A	3131	3010	43.07
4	A	3129	3008	47.90
5	A	3105	2985	0.66
6	A	3076	2957	23.67
7	A	3056	2938	15.45
8	A	3036	2919	33.72
9	A	1716	1649	290.31
10	A	1533	1474	15.98
11	A	1523	1464	9.80
12	A	1522	1463	5.72
13	A	1500	1442	8.13
14	A	1441	1385	8.91
15	A	1388	1334	6.23
16	A	1356	1303	52.03
17	A	1329	1277	4.93
18	A	1312	1261	9.79
19	A	1262	1213	1.35
20	A	1182	1136	87.91
21	A	1125	1082	14.67
22	A	1076	1035	82.45
23	A	1054	1013	85.94
24	A	924	888	3.95
25	A	902	867	4.88
26	A	856	823	25.49
27	A	770	740	7.29
28	A	700	673	59.34
29	A	607	583	117.13
30	A	556	534	52.77
31	A	420	404	3.92
32	A	329	317	1.67
33	A	234	225	0.05
34	A	187	180	0.09
35	A	94	90	0.28
36	A	42	40	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.184	-0.156	0.085
C2	-0.241	-0.376	0.537
C3	-1.277	0.217	-0.457
C4	-2.723	-0.037	0.014
O5	1.527	1.195	0.104
O6	1.994	-1.022	-0.282
H7	-0.392	-1.455	0.646
H8	-0.375	0.098	1.518
H9	-1.127	-0.233	-1.449
H10	-1.097	1.294	-0.560
H11	-3.445	0.381	-0.698
H12	-2.928	-1.112	0.108
H13	-2.908	0.428	0.992
H14	2.454	1.321	-0.204

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5109	2.5479	3.9099	1.3942	1.2406	2.1178	2.1327	2.7748	2.7791	4.7260	4.2218	4.2320	1.9694
C2	1.5109		1.5537	2.5595	2.4044	2.4658	1.0948	1.0978	2.1791	2.1739	3.5169	2.8191	2.8227	3.2696
C3	2.5479	1.5537		1.5418	3.0227	3.5020	2.1900	2.1749	1.0991	1.0969	2.1876	2.1931	2.1919	3.8995
C4	3.9099	2.5595	1.5418		4.4263	4.8277	2.8010	2.7921	2.1740	2.1784	1.0974	1.0984	1.0985	5.3568
O5	1.3942	2.4044	3.0227	4.4263		2.2979	3.3164	2.6116	3.3902	2.7088	5.1020	5.0171	4.5879	0.9847
O6	1.2406	2.4658	3.5020	4.8277	2.2979		2.5961	3.1784	3.4238	3.8721	5.6325	4.9379	5.2679	2.3890
H7	2.1178	1.0948	2.1900	2.8010	3.3164	2.5961		1.7808	2.5342	3.0836	3.8084	2.6153	3.1616	4.0654
H8	2.1327	1.0978	2.1749	2.7921	2.6116	3.1784	1.7808		3.0785	2.5043	3.7977	3.1580	2.6083	3.5302
H9	2.7748	2.1791	1.0991	2.1740	3.3902	3.4238	2.5342	3.0785		1.7668	2.5129	2.5375	3.0930	4.0973
H10	2.7791	2.1739	1.0969	2.1784	2.7088	3.8721	3.0836	2.5043	1.7668		2.5230	3.0962	2.5375	3.5691
H11	4.7260	3.5169	2.1876	1.0974	5.1020	5.6325	3.8084	3.7977	2.5129	2.5230		1.7742	1.7746	5.9941
H12	4.2218	2.8191	2.1931	1.0984	5.0171	4.9379	2.6153	3.1580	2.5375	3.0962	1.7742		1.7760	5.9146
H13	4.2320	2.8227	2.1919	1.0985	4.5879	5.2679	3.1616	2.6083	3.0930	2.5375	1.7746	1.7760		5.5659
H14	1.9694	3.2696	3.8995	5.3568	0.9847	2.3890	4.0654	3.5302	4.0973	3.5691	5.9941	5.9146	5.5659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.476	C1	C2	H7	107.657
C1	C2	H8	108.635	C1	O5	H14	110.577
C2	C1	O5	111.649	C2	C1	O6	127.038
C2	C3	C4	111.548	C2	C3	H9	109.258
C2	C3	H10	108.975	C3	C2	H7	110.355
C3	C2	H8	109.009	C3	C4	H11	110.841
C3	C4	H12	111.219	C3	C4	H13	111.115
C4	C3	H9	109.676	C4	C3	H10	110.141
O5	C1	O6	121.309	H7	C2	H8	108.621
H9	C3	H10	107.134	H11	C4	H12	107.803
H11	C4	H13	107.830	H12	C4	H13	107.882

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

using model chemistry: B3LYP/SDD

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	0.225
2	C	-0.374
3	C	-0.315
4	C	-0.629
5	O	-0.455
6	O	-0.262
7	H	0.211
8	H	0.208
9	H	0.192
10	H	0.212
11	H	0.207
12	H	0.197
13	H	0.195
14	H	0.387

	x	y	z	Total
	-1.426	1.344	0.320	1.986
CHELPG
AIM
ESP

	x	y	z
x	8.501	-0.174	-0.353
y	-0.174	7.046	0.125
z	-0.353	0.125	5.639

<r²>	213.119
(<r²>)^1/2	14.599

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

using model chemistry: B3LYP/SDD

States and conformations

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