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	hartrees
Energy at 0K	-306.893444
Energy at 298.15K	-306.902920
HF Energy	-305.903029
Nuclear repulsion energy	239.240612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3628	73.99
2	A	3223	3003	29.68
3	A	3215	2995	30.51
4	A	3208	2989	26.72
5	A	3183	2966	0.52
6	A	3148	2933	20.43
7	A	3134	2920	9.66
8	A	3125	2911	26.48
9	A	1898	1768	365.56
10	A	1562	1455	6.78
11	A	1553	1447	8.26
12	A	1549	1443	1.43
13	A	1534	1429	7.45
14	A	1474	1373	4.82
15	A	1446	1347	25.03
16	A	1417	1320	65.98
17	A	1363	1270	2.60
18	A	1337	1245	4.91
19	A	1300	1211	17.07
20	A	1253	1167	146.14
21	A	1153	1074	4.36
22	A	1124	1047	82.14
23	A	1092	1017	6.68
24	A	955	890	2.06
25	A	919	856	1.05
26	A	903	841	9.28
27	A	770	717	8.55
28	A	740	689	34.26
29	A	624	582	81.49
30	A	586	546	67.81
31	A	441	410	3.24
32	A	339	316	1.66
33	A	250	233	0.03
34	A	191	178	0.12
35	A	90	84	0.35
36	A	40	37	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.145	0.082
C2	-0.238	-0.368	0.537
C3	-1.258	0.224	-0.444
C4	-2.692	-0.039	0.008
O5	1.516	1.167	0.104
O6	1.949	-1.002	-0.284
H7	-0.379	-1.441	0.639
H8	-0.359	0.095	1.517
H9	-1.096	-0.212	-1.430
H10	-1.086	1.296	-0.534
H11	-3.405	0.382	-0.697
H12	-2.886	-1.108	0.084
H13	-2.879	0.407	0.984
H14	2.424	1.231	-0.217

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5041	2.5202	3.8726	1.3551	1.2090	2.1008	2.1172	2.7325	2.7542	4.6795	4.1768	4.1935	1.8802
C2	1.5041		1.5342	2.5320	2.3703	2.4204	1.0869	1.0905	2.1522	2.1530	3.4814	2.7867	2.7890	3.1954
C3	2.5202	1.5342		1.5258	2.9809	3.4376	2.1721	2.1604	1.0908	1.0890	2.1677	2.1686	2.1674	3.8245
C4	3.8726	2.5320	1.5258		4.3785	4.7486	2.7773	2.7813	2.1547	2.1575	1.0880	1.0892	1.0893	5.2763
O5	1.3551	2.3703	2.9809	4.3785		2.2457	3.2674	2.5812	3.3286	2.6824	5.0477	4.9551	4.5466	0.9654
O6	1.2090	2.4204	3.4376	4.7486	2.2457		2.5421	3.1269	3.3485	3.8151	5.5458	4.8498	5.1871	2.2841
H7	2.1008	1.0869	2.1721	2.7773	3.2674	2.5421		1.7692	2.5114	3.0604	3.7775	2.5891	3.1284	3.9657
H8	2.1172	1.0905	2.1604	2.7813	2.5812	3.1269	1.7692		3.0532	2.4853	3.7765	3.1437	2.5945	3.4707
H9	2.7325	2.1522	1.0908	2.1547	3.3286	3.3485	2.5114	3.0532		1.7536	2.4941	2.5097	3.0640	3.9935
H10	2.7542	2.1530	1.0890	2.1575	2.6824	3.8151	3.0604	2.4853	1.7536		2.4981	3.0661	2.5120	3.5253
H11	4.6795	3.4814	2.1677	1.0880	5.0477	5.5458	3.7775	3.7765	2.4941	2.4981		1.7613	1.7614	5.9107
H12	4.1768	2.7867	2.1686	1.0892	4.9551	4.8498	2.5891	3.1437	2.5097	3.0661	1.7613		1.7622	5.8102
H13	4.1935	2.7890	2.1674	1.0893	4.5466	5.1871	3.1284	2.5945	3.0640	2.5120	1.7614	1.7622		5.5000
H14	1.8802	3.1954	3.8245	5.2763	0.9654	2.2841	3.9657	3.4707	3.9935	3.5253	5.9107	5.8102	5.5000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.084	C1	C2	H7	107.246
C1	C2	H8	108.316	C1	O5	H14	107.044
C2	C1	O5	111.889	C2	C1	O6	125.929
C2	C3	C4	111.676	C2	C3	H9	108.968
C2	C3	H10	109.136	C3	C2	H7	110.772
C3	C2	H8	109.633	C3	C4	H11	110.952
C3	C4	H12	110.951	C3	C4	H13	110.846
C4	C3	H9	109.746	C4	C3	H10	110.081
O5	C1	O6	122.176	H7	C2	H8	108.686
H9	C3	H10	107.117	H11	C4	H12	107.996
H11	C4	H13	107.995	H12	C4	H13	107.974

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

using model chemistry: MP3=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: MP3=FULL/6-31+G**

States and conformations

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