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	hartrees
Energy at 0K	-303.435566
Energy at 298.15K	-303.444545
HF Energy	-303.435566
Nuclear repulsion energy	233.844201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3340	14.80
2	A	3536	3122	1.81
3	A	3535	3122	0.96
4	A	3512	3102	0.23
5	A	3497	3088	0.38
6	A	3396	2999	2.14
7	A	3388	2992	0.79
8	A	3360	2967	1.91
9	A	1929	1704	77.35
10	A	1708	1508	3.30
11	A	1699	1500	4.44
12	A	1684	1487	0.94
13	A	1653	1460	1.49
14	A	1592	1406	0.80
15	A	1532	1353	9.57
16	A	1503	1327	22.21
17	A	1437	1269	0.35
18	A	1408	1243	2.22
19	A	1376	1215	5.83
20	A	1309	1156	93.08
21	A	1219	1076	7.60
22	A	1168	1031	13.19
23	A	1154	1019	23.11
24	A	1007	890	2.17
25	A	957	845	3.70
26	A	903	797	2.62
27	A	807	712	5.91
28	A	681	602	42.49
29	A	623	550	38.08
30	A	536	473	28.71
31	A	401	354	1.55
32	A	338	299	1.25
33	A	240	212	0.01
34	A	185	164	0.14
35	A	93	83	0.05
36	A	42	37	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.205	-0.155	0.082
C2	-0.257	-0.396	0.544
C3	-1.284	0.188	-0.461
C4	-2.738	-0.030	0.010
O5	1.497	1.227	0.109
O6	2.043	-1.003	-0.280
H7	-0.406	-1.481	0.655
H8	-0.399	0.074	1.530
H9	-1.140	-0.286	-1.445
H10	-1.089	1.265	-0.583
H11	-3.444	0.392	-0.717
H12	-2.953	-1.101	0.120
H13	-2.908	0.456	0.980
H14	2.464	1.243	-0.222

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5517	2.5703	3.9450	1.4133	1.2458	2.1632	2.1729	2.8012	2.7785	4.7488	4.2644	4.2536	1.9063
C2	1.5517		1.5517	2.5639	2.4294	2.5169	1.1002	1.1017	2.1788	2.1733	3.5172	2.8190	2.8187	3.2678
C3	2.5703	1.5517		1.5439	3.0229	3.5382	2.1915	2.1822	1.1011	1.1010	2.1850	2.1879	2.1877	3.9008
C4	3.9450	2.5639	1.5439		4.4184	4.8871	2.8210	2.7910	2.1758	2.1788	1.0978	1.0979	1.0979	5.3602
O5	1.4133	2.4294	3.0229	4.4184		2.3288	3.3545	2.6352	3.4146	2.6771	5.0791	5.0224	4.5557	1.0223
O6	1.2458	2.5169	3.5382	4.8871	2.3288		2.6640	3.2245	3.4644	3.8785	5.6785	5.0130	5.3127	2.2861
H7	2.1632	1.1002	2.1915	2.8210	3.3545	2.6640		1.7844	2.5245	3.0885	3.8235	2.6306	3.1811	4.0529
H8	2.1729	1.1017	2.1822	2.7910	2.6352	3.2245	1.7844		3.0867	2.5219	3.7976	3.1451	2.5968	3.5546
H9	2.8012	2.1788	1.1011	2.1758	3.4146	3.4644	2.5245	3.0867		1.7753	2.5098	2.5297	3.0908	4.1017
H10	2.7785	2.1733	1.1010	2.1788	2.6771	3.8785	3.0885	2.5219	1.7753		2.5158	3.0932	2.5307	3.5711
H11	4.7488	3.5172	2.1850	1.0978	5.0791	5.6785	3.8235	3.7976	2.5098	2.5158		1.7799	1.7801	5.9898
H12	4.2644	2.8190	2.1879	1.0979	5.0224	5.0130	2.6306	3.1451	2.5297	3.0932	1.7799		1.7793	5.9125
H13	4.2536	2.8187	2.1877	1.0979	4.5557	5.3127	3.1811	2.5968	3.0908	2.5307	1.7801	1.7793		5.5605
H14	1.9063	3.2678	3.9008	5.3602	1.0223	2.2861	4.0529	3.5546	4.1017	3.5711	5.9898	5.9125	5.5605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.833	C1	C2	H7	108.106
C1	C2	H8	108.762	C1	O5	H14	101.809
C2	C1	O5	109.950	C2	C1	O6	127.896
C2	C3	C4	111.842	C2	C3	H9	109.258
C2	C3	H10	108.838	C3	C2	H7	110.302
C3	C2	H8	109.487	C3	C4	H11	110.472
C3	C4	H12	110.695	C3	C4	H13	110.677
C4	C3	H9	109.555	C4	C3	H10	109.799
O5	C1	O6	122.153	H7	C2	H8	108.265
H9	C3	H10	107.443	H11	C4	H12	108.319
H11	C4	H13	108.335	H12	C4	H13	108.259

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

using model chemistry: HSEh1PBE/STO-3G

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	0.205
2	C	-0.161
3	C	-0.136
4	C	-0.231
5	O	-0.227
6	O	-0.225
7	H	0.089
8	H	0.089
9	H	0.078
10	H	0.083
11	H	0.080
12	H	0.078
13	H	0.078
14	H	0.202

	x	y	z	Total
	-0.495	0.787	0.113	0.936
CHELPG
AIM
ESP

	x	y	z
x	4.862	0.037	-0.394
y	0.037	4.066	0.103
z	-0.394	0.103	2.812

<r²>	213.245
(<r²>)^1/2	14.603

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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