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	hartrees
Energy at 0K	-306.993834
Energy at 298.15K	-307.003282
HF Energy	-305.915007
Nuclear repulsion energy	239.589680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3581	72.57
2	A	3204	3026	26.16
3	A	3200	3023	17.16
4	A	3195	3018	3.26
5	A	3168	2993	0.60
6	A	3124	2951	14.02
7	A	3112	2939	5.81
8	A	3104	2932	14.31
9	A	1849	1747	242.71
10	A	1537	1452	5.05
11	A	1530	1445	7.17
12	A	1523	1438	1.62
13	A	1497	1414	7.41
14	A	1433	1354	2.94
15	A	1406	1328	57.21
16	A	1387	1310	14.77
17	A	1340	1266	2.01
18	A	1300	1227	0.70
19	A	1273	1202	12.83
20	A	1219	1151	135.35
21	A	1133	1070	7.29
22	A	1097	1036	61.52
23	A	1079	1019	23.05
24	A	942	889	2.19
25	A	902	852	1.19
26	A	887	838	9.52
27	A	765	723	12.19
28	A	739	698	33.32
29	A	631	596	72.30
30	A	585	552	44.87
31	A	432	408	2.54
32	A	334	315	0.91
33	A	257	243	0.04
34	A	187	177	0.03
35	A	95	90	0.22
36	A	40	38	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.146	0.084
C2	-0.235	-0.373	0.545
C3	-1.246	0.213	-0.447
C4	-2.681	-0.039	0.003
O5	1.486	1.174	0.106
O6	1.957	-0.992	-0.287
H7	-0.378	-1.448	0.656
H8	-0.366	0.101	1.521
H9	-1.080	-0.234	-1.431
H10	-1.063	1.285	-0.548
H11	-3.396	0.378	-0.707
H12	-2.881	-1.109	0.091
H13	-2.870	0.417	0.977
H14	2.394	1.226	-0.227

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5033	2.5071	3.8613	1.3558	1.2081	2.1077	2.1238	2.7205	2.7329	4.6714	4.1716	4.1829	1.8592
C2	1.5033		1.5332	2.5278	2.3552	2.4247	1.0902	1.0931	2.1543	2.1518	3.4824	2.7841	2.7845	3.1718
C3	2.5071	1.5332		1.5252	2.9482	3.4257	2.1744	2.1591	1.0937	1.0918	2.1722	2.1706	2.1693	3.7840
C4	3.8613	2.5278	1.5252		4.3413	4.7438	2.7775	2.7722	2.1587	2.1622	1.0908	1.0917	1.0918	5.2349
O5	1.3558	2.3552	2.9482	4.3413		2.2508	3.2637	2.5658	3.3057	2.6339	5.0128	4.9278	4.5058	0.9681
O6	1.2081	2.4247	3.4257	4.7438	2.2508		2.5592	3.1402	3.3326	3.7908	5.5416	4.8544	5.1845	2.2606
H7	2.1077	1.0902	2.1744	2.7775	3.2637	2.5592		1.7751	2.5144	3.0637	3.7816	2.5882	3.1290	3.9509
H8	2.1238	1.0931	2.1591	2.7722	2.5658	3.1402	1.7751		3.0563	2.4840	3.7716	3.1363	2.5816	3.4548
H9	2.7205	2.1543	1.0937	2.1587	3.3057	3.3326	2.5144	3.0563		1.7566	2.5029	2.5158	3.0703	3.9552
H10	2.7329	2.1518	1.0918	2.1622	2.6339	3.7908	3.0637	2.4840	1.7566		2.5080	3.0731	2.5184	3.4719
H11	4.6714	3.4824	2.1722	1.0908	5.0128	5.5416	3.7816	3.7716	2.5029	2.5080		1.7646	1.7648	5.8709
H12	4.1716	2.7841	2.1706	1.0917	4.9278	4.8544	2.5882	3.1363	2.5158	3.0731	1.7646		1.7644	5.7769
H13	4.1829	2.7845	2.1693	1.0918	4.5058	5.1845	3.1290	2.5816	3.0703	2.5184	1.7648	1.7644		5.4592
H14	1.8592	3.1718	3.7840	5.2349	0.9681	2.2606	3.9509	3.4548	3.9552	3.4719	5.8709	5.7769	5.4592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.308	C1	C2	H7	107.658
C1	C2	H8	108.740	C1	O5	H14	105.040
C2	C1	O5	110.824	C2	C1	O6	126.493
C2	C3	C4	111.486	C2	C3	H9	109.046
C2	C3	H10	108.954	C3	C2	H7	110.829
C3	C2	H8	109.448	C3	C4	H11	111.181
C3	C4	H12	111.000	C3	C4	H13	110.890
C4	C3	H9	109.936	C4	C3	H10	110.323
O5	C1	O6	122.671	H7	C2	H8	108.790
H9	C3	H10	106.979	H11	C4	H12	107.905
H11	C4	H13	107.906	H12	C4	H13	107.815

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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