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	hartrees
Energy at 0K	-302.286896
Energy at 298.15K	-302.295887
HF Energy	-301.962670
Nuclear repulsion energy	232.039017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3357	25.52
2	A	3555	3100	4.10
3	A	3554	3099	2.89
4	A	3527	3075	2.62
5	A	3515	3065	0.41
6	A	3408	2972	5.00
7	A	3403	2967	0.19
8	A	3374	2942	3.17
9	A	1856	1618	45.28
10	A	1743	1520	0.46
11	A	1735	1513	1.61
12	A	1719	1499	0.17
13	A	1691	1475	0.42
14	A	1624	1416	0.13
15	A	1569	1368	16.29
16	A	1539	1342	20.62
17	A	1464	1277	0.52
18	A	1437	1253	6.96
19	A	1402	1222	4.00
20	A	1328	1158	94.74
21	A	1236	1077	2.56
22	A	1187	1035	30.25
23	A	1166	1017	9.20
24	A	1015	885	1.02
25	A	972	847	2.68
26	A	904	788	4.66
27	A	813	709	2.19
28	A	663	578	28.05
29	A	607	529	48.61
30	A	539	470	26.01
31	A	400	349	0.62
32	A	339	296	1.42
33	A	240	209	0.01
34	A	186	162	0.09
35	A	91	79	0.02
36	A	45	39	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.214	-0.152	0.084
C2	-0.259	-0.392	0.553
C3	-1.296	0.186	-0.468
C4	-2.764	-0.027	0.011
O5	1.522	1.233	0.106
O6	2.054	-1.014	-0.282
H7	-0.411	-1.481	0.677
H8	-0.402	0.090	1.539
H9	-1.154	-0.304	-1.451
H10	-1.102	1.266	-0.606
H11	-3.475	0.387	-0.724
H12	-2.983	-1.102	0.136
H13	-2.935	0.475	0.979
H14	2.486	1.233	-0.226

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5650	2.5924	3.9813	1.4193	1.2576	2.1811	2.1882	2.8265	2.8024	4.7890	4.3034	4.2908	1.9059
C2	1.5650		1.5658	2.5889	2.4525	2.5368	1.1064	1.1068	2.1965	2.1917	3.5469	2.8451	2.8447	3.2839
C3	2.5924	1.5658		1.5593	3.0609	3.5629	2.2072	2.1996	1.1069	1.1066	2.2034	2.2062	2.2056	3.9314
C4	3.9813	2.5889	1.5593		4.4690	4.9270	2.8454	2.8160	2.1923	2.1948	1.1035	1.1035	1.1034	5.4043
O5	1.4193	2.4525	3.0609	4.4690		2.3415	3.3806	2.6575	3.4571	2.7193	5.1360	5.0741	4.6048	1.0189
O6	1.2576	2.5368	3.5629	4.9270	2.3415		2.6853	3.2506	3.4874	3.9070	5.7209	5.0548	5.3569	2.2894
H7	2.1811	1.1064	2.2072	2.8454	3.3806	2.6853		1.7925	2.5422	3.1097	3.8527	2.6555	3.2077	4.0708
H8	2.1882	1.1068	2.1996	2.8160	2.6575	3.2506	1.7925		3.1082	2.5445	3.8282	3.1701	2.6228	3.5721
H9	2.8265	2.1965	1.1069	2.1923	3.4571	3.4874	2.5422	3.1082		1.7843	2.5283	2.5488	3.1114	4.1369
H10	2.8024	2.1917	1.1066	2.1948	2.7193	3.9070	3.1097	2.5445	1.7843		2.5334	3.1136	2.5490	3.6077
H11	4.7890	3.5469	2.2034	1.1035	5.1360	5.7209	3.8527	3.8282	2.5283	2.5334		1.7886	1.7887	6.0409
H12	4.3034	2.8451	2.2062	1.1035	5.0741	5.0548	2.6555	3.1701	2.5488	3.1136	1.7886		1.7882	5.9570
H13	4.2908	2.8447	2.2056	1.1034	4.6048	5.3569	3.2077	2.6228	3.1114	2.5490	1.7887	1.7882		5.6044
H14	1.9059	3.2839	3.9314	5.4043	1.0189	2.2894	4.0708	3.5721	4.1369	3.6077	6.0409	5.9570	5.6044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.795	C1	C2	H7	108.247
C1	C2	H8	108.760	C1	O5	H14	101.569
C2	C1	O5	110.439	C2	C1	O6	127.653
C2	C3	C4	111.872	C2	C3	H9	109.334
C2	C3	H10	108.986	C3	C2	H7	110.195
C3	C2	H8	109.581	C3	C4	H11	110.514
C3	C4	H12	110.734	C3	C4	H13	110.689
C4	C3	H9	109.448	C4	C3	H10	109.658
O5	C1	O6	121.906	H7	C2	H8	108.176
H9	C3	H10	107.437	H11	C4	H12	108.277
H11	C4	H13	108.290	H12	C4	H13	108.249

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

using model chemistry: MP2/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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All results from a given calculation for C4H8O2 (Butanoic acid)

using model chemistry: MP2/STO-3G

States and conformations

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