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	hartrees
Energy at 0K	-306.774637
Energy at 298.15K	-306.784117
HF Energy	-305.875891
Nuclear repulsion energy	238.857917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3477	68.94
2	A	3199	3014	38.76
3	A	3197	3012	25.54
4	A	3190	3006	2.08
5	A	3166	2983	0.71
6	A	3123	2943	17.31
7	A	3111	2931	8.12
8	A	3105	2925	17.36
9	A	1853	1746	240.94
10	A	1572	1481	6.45
11	A	1565	1474	8.18
12	A	1560	1469	1.40
13	A	1538	1449	7.23
14	A	1475	1389	3.99
15	A	1436	1353	28.03
16	A	1413	1332	48.20
17	A	1364	1286	3.59
18	A	1330	1253	1.12
19	A	1301	1226	5.37
20	A	1239	1168	142.20
21	A	1154	1088	6.78
22	A	1120	1055	86.71
23	A	1095	1032	15.65
24	A	954	899	2.03
25	A	920	867	1.92
26	A	898	846	11.40
27	A	775	730	9.59
28	A	742	699	51.36
29	A	639	602	82.83
30	A	586	553	46.84
31	A	438	413	2.99
32	A	341	321	1.38
33	A	259	244	0.04
34	A	192	181	0.05
35	A	95	90	0.20
36	A	41	38	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.147	0.085
C2	-0.237	-0.371	0.540
C3	-1.253	0.224	-0.440
C4	-2.686	-0.045	0.002
O5	1.496	1.178	0.105
O6	1.961	-1.002	-0.287
H7	-0.379	-1.450	0.640
H8	-0.365	0.090	1.526
H9	-1.084	-0.206	-1.434
H10	-1.078	1.300	-0.525
H11	-3.403	0.383	-0.705
H12	-2.881	-1.119	0.069
H13	-2.881	0.395	0.985
H14	2.416	1.228	-0.226

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5021	2.5131	3.8653	1.3624	1.2180	2.1041	2.1233	2.7242	2.7481	4.6769	4.1723	4.1910	1.8773
C2	1.5021		1.5319	2.5289	2.3645	2.4315	1.0927	1.0955	2.1545	2.1533	3.4840	2.7875	2.7878	3.1916
C3	2.5131	1.5319		1.5239	2.9601	3.4428	2.1752	2.1616	1.0959	1.0938	2.1717	2.1709	2.1700	3.8102
C4	3.8653	2.5289	1.5239		4.3585	4.7533	2.7756	2.7806	2.1574	2.1616	1.0932	1.0938	1.0940	5.2641
O5	1.3624	2.3645	2.9601	4.3585		2.2623	3.2720	2.5818	3.3074	2.6532	5.0282	4.9427	4.5323	0.9796
O6	1.2180	2.4315	3.4428	4.7533	2.2623		2.5566	3.1439	3.3496	3.8200	5.5548	4.8559	5.1966	2.2767
H7	2.1041	1.0927	2.1752	2.7756	3.2720	2.5566		1.7759	2.5191	3.0677	3.7825	2.5870	3.1267	3.9672
H8	2.1233	1.0955	2.1616	2.7806	2.5818	3.1439	1.7759		3.0604	2.4866	3.7804	3.1486	2.5915	3.4788
H9	2.7242	2.1545	1.0959	2.1574	3.3074	3.3496	2.5191	3.0604		1.7593	2.5007	2.5140	3.0721	3.9710
H10	2.7481	2.1533	1.0938	2.1616	2.6532	3.8200	3.0677	2.4866	1.7593		2.5052	3.0749	2.5196	3.5083
H11	4.6769	3.4840	2.1717	1.0932	5.0282	5.5548	3.7825	3.7804	2.5007	2.5052		1.7683	1.7685	5.8995
H12	4.1723	2.7875	2.1709	1.0938	4.9427	4.8559	2.5870	3.1486	2.5140	3.0749	1.7683		1.7689	5.8014
H13	4.1910	2.7878	2.1700	1.0940	4.5323	5.1966	3.1267	2.5915	3.0721	2.5196	1.7685	1.7689		5.4973
H14	1.8773	3.1916	3.8102	5.2641	0.9796	2.2767	3.9672	3.4788	3.9710	3.5083	5.8995	5.8014	5.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.845	C1	C2	H7	107.317
C1	C2	H8	108.639	C1	O5	H14	105.400
C2	C1	O5	111.177	C2	C1	O6	126.408
C2	C3	C4	111.695	C2	C3	H9	109.014
C2	C3	H10	109.043	C3	C2	H7	110.841
C3	C2	H8	109.596	C3	C4	H11	111.089
C3	C4	H12	110.987	C3	C4	H13	110.902
C4	C3	H9	109.792	C4	C3	H10	110.249
O5	C1	O6	122.400	H7	C2	H8	108.504
H9	C3	H10	106.921	H11	C4	H12	107.906
H11	C4	H13	107.909	H12	C4	H13	107.908

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

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

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/6-31G*

States and conformations

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