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	hartrees
Energy at 0K	-59.424336
Energy at 298.15K	-59.433829
HF Energy	-59.424336
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3804	47.00
2	A	3140	3140	46.59
3	A	3125	3125	49.80
4	A	3116	3116	50.11
5	A	3092	3092	0.03
6	A	3074	3074	27.56
7	A	3057	3057	15.86
8	A	3043	3043	37.94
9	A	1826	1826	360.35
10	A	1535	1535	8.55
11	A	1523	1523	8.66
12	A	1520	1520	2.48
13	A	1505	1505	8.94
14	A	1443	1443	6.36
15	A	1415	1415	17.46
16	A	1388	1388	49.12
17	A	1342	1342	3.94
18	A	1311	1311	0.95
19	A	1277	1277	41.93
20	A	1227	1227	149.33
21	A	1127	1127	6.25
22	A	1099	1099	86.72
23	A	1062	1062	4.14
24	A	932	932	1.23
25	A	904	904	2.03
26	A	884	884	9.52
27	A	768	768	6.77
28	A	734	734	42.07
29	A	617	617	78.57
30	A	573	573	61.26
31	A	430	430	3.24
32	A	335	335	1.36
33	A	269	269	0.04
34	A	187	187	0.02
35	A	100	100	0.23
36	A	68	68	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.144	0.088
C2	-0.243	-0.343	0.558
C3	-1.267	0.197	-0.466
C4	-2.710	-0.026	0.013
O5	1.546	1.169	0.093
O6	1.946	-1.016	-0.279
H7	-0.385	-1.415	0.718
H8	-0.373	0.175	1.516
H9	-1.114	-0.307	-1.429
H10	-1.086	1.265	-0.631
H11	-3.431	0.350	-0.723
H12	-2.915	-1.093	0.168
H13	-2.895	0.493	0.962
H14	2.457	1.198	-0.241

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5169	2.5375	3.8987	1.3619	1.2136	2.1172	2.1380	2.7597	2.7681	4.7133	4.2095	4.2218	1.8773
C2	1.5169		1.5454	2.5469	2.3883	2.4381	1.0937	1.0972	2.1696	2.1701	3.5048	2.8022	2.8101	3.2096
C3	2.5375	1.5454		1.5370	3.0287	3.4393	2.1857	2.1744	1.0977	1.0961	2.1845	2.1862	2.1859	3.8628
C4	3.8987	2.5469	1.5370		4.4220	4.7695	2.7987	2.7863	2.1696	2.1726	1.0959	1.0972	1.0974	5.3165
O5	1.3619	2.3883	3.0287	4.4220		2.2521	3.2869	2.5880	3.4018	2.7314	5.1096	5.0022	4.5761	0.9706
O6	1.2136	2.4381	3.4393	4.7695	2.2521		2.5673	3.1654	3.3447	3.8102	5.5655	4.8820	5.2205	2.2717
H7	2.1172	1.0937	2.1857	2.7987	3.2869	2.5673		1.7797	2.5233	3.0813	3.8034	2.6082	3.1620	3.9785
H8	2.1380	1.0972	2.1744	2.7863	2.5880	3.1654	1.7797		3.0749	2.5110	3.7936	3.1438	2.6016	3.4848
H9	2.7597	2.1696	1.0977	2.1696	3.4018	3.3447	2.5233	3.0749		1.7636	2.5102	2.5319	3.0872	4.0530
H10	2.7681	2.1701	1.0961	2.1726	2.7314	3.8102	3.0813	2.5110	1.7636		2.5189	3.0890	2.5315	3.5649
H11	4.7133	3.5048	2.1845	1.0959	5.1096	5.5655	3.8034	3.7936	2.5102	2.5189		1.7724	1.7734	5.9681
H12	4.2095	2.8022	2.1862	1.0972	5.0022	4.8820	2.6082	3.1438	2.5319	3.0890	1.7724		1.7730	5.8539
H13	4.2218	2.8101	2.1859	1.0974	4.5761	5.2205	3.1620	2.6016	3.0872	2.5315	1.7734	1.7730		5.5310
H14	1.8773	3.2096	3.8628	5.3165	0.9706	2.2717	3.9785	3.4848	4.0530	3.5649	5.9681	5.8539	5.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.910	C1	C2	H7	107.273
C1	C2	H8	108.684	C1	O5	H14	105.979
C2	C1	O5	112.007	C2	C1	O6	126.124
C2	C3	C4	111.436	C2	C3	H9	109.169
C2	C3	H10	109.297	C3	C2	H7	110.661
C3	C2	H8	109.573	C3	C4	H11	111.026
C3	C4	H12	111.082	C3	C4	H13	111.054
C4	C3	H9	109.748	C4	C3	H10	110.072
O5	C1	O6	121.858	H7	C2	H8	108.649
H9	C3	H10	107.011	H11	C4	H12	107.839
H11	C4	H13	107.907	H12	C4	H13	107.784

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

using model chemistry: wB97X-D/CEP-121G*

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	0.317
2	C	-0.391
3	C	-0.326
4	C	-0.550
5	O	-0.463
6	O	-0.315
7	H	0.201
8	H	0.189
9	H	0.178
10	H	0.189
11	H	0.191
12	H	0.173
13	H	0.171
14	H	0.436

	x	y	z	Total
	-1.247	1.360	0.289	1.868
CHELPG
AIM
ESP

	x	y	z
x	9.027	-0.144	-0.311
y	-0.144	7.611	0.099
z	-0.311	0.099	6.533

<r²>	170.530
(<r²>)^1/2	13.059

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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