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	hartrees
Energy at 0K	-306.863165
Energy at 298.15K	-306.872594
HF Energy	-305.900958
Nuclear repulsion energy	238.859082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3561	74.37
2	A	3222	3026	29.58
3	A	3217	3022	26.00
4	A	3212	3017	15.45
5	A	3184	2990	1.26
6	A	3143	2952	17.53
7	A	3127	2937	10.69
8	A	3117	2928	24.71
9	A	1812	1701	299.46
10	A	1552	1458	7.58
11	A	1547	1453	8.93
12	A	1541	1448	1.47
13	A	1523	1430	7.22
14	A	1460	1371	3.82
15	A	1422	1336	17.93
16	A	1388	1303	67.22
17	A	1352	1270	8.97
18	A	1319	1239	8.20
19	A	1284	1206	0.63
20	A	1219	1145	124.42
21	A	1145	1075	6.26
22	A	1104	1037	92.92
23	A	1089	1022	30.45
24	A	947	889	3.58
25	A	912	857	1.55
26	A	892	838	15.14
27	A	767	721	4.17
28	A	734	690	33.48
29	A	620	582	89.03
30	A	581	546	52.63
31	A	435	409	2.85
32	A	337	316	1.47
33	A	254	239	0.04
34	A	189	177	0.08
35	A	91	85	0.32
36	A	33	31	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.142	0.097
C2	-0.240	-0.296	0.584
C3	-1.251	0.166	-0.471
C4	-2.685	-0.021	0.005
O5	1.546	1.170	0.067
O6	1.910	-1.042	-0.268
H7	-0.390	-1.348	0.821
H8	-0.365	0.293	1.494
H9	-1.088	-0.403	-1.389
H10	-1.067	1.214	-0.705
H11	-3.394	0.306	-0.753
H12	-2.888	-1.068	0.226
H13	-2.871	0.556	0.911
H14	2.450	1.188	-0.290

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5006	2.5059	3.8588	1.3646	1.2210	2.1013	2.1205	2.7163	2.7363	4.6650	4.1653	4.1812	1.8854
C2	1.5006		1.5325	2.5276	2.3683	2.4306	1.0881	1.0906	2.1502	2.1510	3.4785	2.7814	2.7845	3.1947
C3	2.5059	1.5325		1.5232	3.0200	3.3897	2.1682	2.1590	1.0916	1.0901	2.1667	2.1659	2.1650	3.8437
C4	3.8588	2.5276	1.5232		4.3962	4.7154	2.7736	2.7744	2.1540	2.1563	1.0887	1.0895	1.0897	5.2840
O5	1.3646	2.3683	3.0200	4.3962		2.2663	3.2645	2.5409	3.3960	2.7248	5.0821	4.9699	4.5385	0.9723
O6	1.2210	2.4306	3.3897	4.7154	2.2663		2.5639	3.1721	3.2640	3.7607	5.4945	4.8241	5.1772	2.2939
H7	2.1013	1.0881	2.1682	2.7736	3.2645	2.5639		1.7733	2.5028	3.0579	3.7734	2.5831	3.1284	3.9664
H8	2.1205	1.0906	2.1590	2.7744	2.5409	3.1721	1.7733		3.0521	2.4847	3.7717	3.1348	2.5863	3.4507
H9	2.7163	2.1502	1.0916	2.1540	3.3960	3.2640	2.5028	3.0521		1.7562	2.4949	2.5083	3.0635	4.0321
H10	2.7363	2.1510	1.0901	2.1563	2.7248	3.7607	3.0579	2.4847	1.7562		2.4991	3.0653	2.5094	3.5414
H11	4.6650	3.4785	2.1667	1.0887	5.0821	5.4945	3.7734	3.7717	2.4949	2.4991		1.7619	1.7622	5.9288
H12	4.1653	2.7814	2.1659	1.0895	4.9699	4.8241	2.5831	3.1348	2.5083	3.0653	1.7619		1.7631	5.8186
H13	4.1812	2.7845	2.1650	1.0897	4.5385	5.1772	3.1284	2.5863	3.0635	2.5094	1.7622	1.7631		5.4913
H14	1.8854	3.1947	3.8437	5.2840	0.9723	2.2939	3.9664	3.4507	4.0321	3.5414	5.9288	5.8186	5.4913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.415	C1	C2	H7	107.452
C1	C2	H8	108.808	C1	O5	H14	106.355
C2	C1	O5	111.408	C2	C1	O6	126.213
C2	C3	C4	111.622	C2	C3	H9	108.897
C2	C3	H10	109.045	C3	C2	H7	110.511
C3	C2	H8	109.635	C3	C4	H11	111.019
C3	C4	H12	110.904	C3	C4	H13	110.824
C4	C3	H9	109.834	C4	C3	H10	110.106
O5	C1	O6	122.353	H7	C2	H8	108.954
H9	C3	H10	107.225	H11	C4	H12	107.975
H11	C4	H13	107.988	H12	C4	H13	108.006

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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