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	hartrees
Energy at 0K	-307.419439
Energy at 298.15K	-307.428865
HF Energy	-307.112947
Nuclear repulsion energy	238.257947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3577	62.36
2	A	3149	3016	34.73
3	A	3141	3008	28.02
4	A	3134	3001	22.03
5	A	3109	2978	0.43
6	A	3072	2942	25.47
7	A	3061	2932	6.16
8	A	3055	2925	27.09
9	A	1835	1758	281.64
10	A	1500	1436	4.91
11	A	1488	1425	6.99
12	A	1485	1422	0.89
13	A	1466	1404	7.32
14	A	1414	1354	4.68
15	A	1396	1337	40.30
16	A	1379	1321	23.45
17	A	1326	1270	2.45
18	A	1290	1236	1.71
19	A	1261	1207	23.62
20	A	1215	1164	137.33
21	A	1124	1077	4.82
22	A	1090	1044	60.12
23	A	1068	1023	15.92
24	A	934	894	1.72
25	A	895	857	1.33
26	A	876	839	9.69
27	A	763	731	9.66
28	A	725	694	43.57
29	A	625	599	68.36
30	A	577	552	42.03
31	A	432	414	2.40
32	A	335	321	1.04
33	A	254	244	0.03
34	A	190	182	0.02
35	A	97	93	0.20
36	A	36	34	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	-0.147	0.069
C2	-0.233	-0.438	0.478
C3	-1.270	0.263	-0.413
C4	-2.703	-0.057	0.011
O5	1.465	1.183	0.131
O6	2.016	-0.963	-0.283
H7	-0.362	-1.529	0.451
H8	-0.362	-0.103	1.521
H9	-1.113	-0.047	-1.461
H10	-1.095	1.349	-0.377
H11	-3.432	0.449	-0.639
H12	-2.901	-1.139	-0.039
H13	-2.892	0.269	1.046
H14	2.391	1.267	-0.159

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5102	2.5409	3.8955	1.3597	1.2118	2.1139	2.1271	2.7671	2.7689	4.7151	4.2126	4.2190	1.8685
C2	1.5102		1.5364	2.5424	2.3734	2.4313	1.0988	1.1032	2.1646	2.1613	3.5030	2.8072	2.8095	3.1935
C3	2.5409	1.5364		1.5283	2.9364	3.5090	2.1868	2.1675	1.1034	1.1012	2.1822	2.1837	2.1822	3.8043
C4	3.8955	2.5424	1.5283		4.3501	4.8138	2.8003	2.7858	2.1665	2.1706	1.1005	1.1019	1.1021	5.2656
O5	1.3597	2.3734	2.9364	4.3501		2.2536	3.2859	2.6314	3.2699	2.6157	5.0114	4.9488	4.5448	0.9737
O6	1.2118	2.4313	3.5090	4.8138	2.2536		2.5523	3.1064	3.4659	3.8773	5.6392	4.9265	5.2316	2.2643
H7	2.1139	1.0988	2.1868	2.8003	3.2859	2.5523		1.7832	2.5328	3.0839	3.8119	2.6157	3.1606	3.9710
H8	2.1271	1.1032	2.1675	2.7858	2.6314	3.1064	1.7832		3.0751	2.4996	3.7942	3.1555	2.6003	3.5040
H9	2.7671	2.1646	1.1034	2.1665	3.2699	3.4659	2.5328	3.0751		1.7678	2.5101	2.5322	3.0904	3.9619
H10	2.7689	2.1613	1.1012	2.1706	2.6157	3.8773	3.0839	2.4996	1.7678		2.5177	3.0936	2.5337	3.4940
H11	4.7151	3.5030	2.1822	1.1005	5.0114	5.6392	3.8119	3.7942	2.5101	2.5177		1.7793	1.7795	5.8996
H12	4.2126	2.8072	2.1837	1.1019	4.9488	4.9265	2.6157	3.1555	2.5322	3.0936	1.7793		1.7788	5.8150
H13	4.2190	2.8095	2.1822	1.1021	4.5448	5.2316	3.1606	2.6003	3.0904	2.5337	1.7795	1.7788		5.5094
H14	1.8685	3.1935	3.8043	5.2656	0.9737	2.2643	3.9710	3.5040	3.9619	3.4940	5.8996	5.8150	5.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.022	C1	C2	H7	107.181
C1	C2	H8	107.949	C1	O5	H14	105.199
C2	C1	O5	111.477	C2	C1	O6	126.212
C2	C3	C4	112.106	C2	C3	H9	109.058
C2	C3	H10	108.928	C3	C2	H7	111.075
C3	C2	H8	109.298	C3	C4	H11	111.180
C3	C4	H12	111.211	C3	C4	H13	111.081
C4	C3	H9	109.758	C4	C3	H10	110.216
O5	C1	O6	122.310	H7	C2	H8	108.151
H9	C3	H10	106.614	H11	C4	H12	107.788
H11	C4	H13	107.786	H12	C4	H13	107.627

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

using model chemistry: B2PLYP/cc-pVDZ

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	0.148
2	C	0.007
3	C	-0.079
4	C	-0.031
5	O	-0.191
6	O	-0.241
7	H	0.037
8	H	0.046
9	H	0.027
10	H	0.035
11	H	0.028
12	H	0.030
13	H	0.028
14	H	0.155

	x	y	z	Total
	-1.068	1.229	0.282	1.652
CHELPG
AIM
ESP

	x	y	z
x	8.792	-0.039	-0.317
y	-0.039	7.226	0.052
z	-0.317	0.052	6.021

<r²>	209.452
(<r²>)^1/2	14.472

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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