CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A₁

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-385.262421
Energy at 298.15K
HF Energy	-383.979502
Nuclear repulsion energy	369.669994

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.065	-0.225	0.000
C2	2.733	0.524	-0.000
C3	1.525	-0.415	0.000
C4	0.190	0.330	-0.000
C5	-1.000	-0.624	0.000
C6	-2.332	0.084	-0.000
O7	-3.364	-0.799	0.000
O8	-2.504	1.283	-0.000
H9	4.909	0.467	-0.000
H10	4.153	-0.862	0.883
H11	4.154	-0.863	-0.882
H12	2.679	1.176	-0.877
H13	2.679	1.177	0.876
H14	1.578	-1.069	0.878
H15	1.578	-1.069	-0.877
H16	0.130	0.983	-0.875
H17	0.130	0.983	0.874
H18	-0.979	-1.282	0.873
H19	-0.979	-1.283	-0.873
H20	-4.180	-0.278	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5284	2.5472	3.9148	5.0807	6.4045	7.4514	6.7408	1.0909	1.0920	1.0920	2.1578	2.1578	2.7693	2.7693	4.2087	4.2087	5.2275	5.2275	8.2457
C2	1.5284		1.5293	2.5500	3.9050	5.0836	6.2385	5.2921	2.1767	2.1720	2.1720	1.0944	1.0944	2.1541	2.1541	2.7843	2.7843	4.2193	4.2193	6.9595
C3	2.5472	1.5293		1.5290	2.5336	3.8891	4.9042	4.3729	3.4965	2.8083	2.8083	2.1518	2.1518	1.0960	1.0960	2.1601	2.1601	2.7905	2.7905	5.7071
C4	3.9148	2.5500	1.5290		1.5255	2.5339	3.7292	2.8582	4.7206	4.2319	4.2319	2.7705	2.7705	2.1576	2.1576	1.0928	1.0928	2.1751	2.1751	4.4126
C5	5.0807	3.9050	2.5336	1.5255		1.5086	2.3707	2.4296	6.0084	5.2336	5.2336	4.1880	4.1880	2.7592	2.7592	2.1500	2.1500	1.0937	1.0937	3.1993
C6	6.4045	5.0836	3.8891	2.5339	1.5086		1.3582	1.2116	7.2506	6.6130	6.6130	5.2022	5.2022	4.1697	4.1697	2.7624	2.7624	2.1117	2.1117	1.8838
O7	7.4514	6.2385	4.9042	3.7292	2.3707	1.3582		2.2523	8.3690	7.5693	7.5693	6.4172	6.4172	5.0266	5.0266	4.0179	4.0179	2.5853	2.5853	0.9679
O8	6.7408	5.2921	4.3729	2.8582	2.4296	1.2116	2.2523		7.4582	7.0506	7.0506	5.2577	5.2576	4.7928	4.7929	2.7919	2.7917	3.1100	3.1101	2.2906
H9	1.0909	2.1767	3.4965	4.7206	6.0084	7.2506	8.3690	7.4582		1.7651	1.7651	2.4993	2.4993	3.7713	3.7713	4.8859	4.8859	6.2040	6.2040	9.1196
H10	1.0920	2.1720	2.8083	4.2319	5.2336	6.6130	7.5693	7.0506	1.7651		1.7648	3.0703	2.5165	2.5836	3.1261	4.7627	4.4267	5.1497	5.4407	8.4006
H11	1.0920	2.1720	2.8083	4.2319	5.2336	6.6130	7.5693	7.0506	1.7651	1.7648		2.5165	3.0703	3.1261	2.5836	4.4267	4.7627	5.4407	5.1497	8.4006
H12	2.1578	1.0944	2.1518	2.7705	4.1880	5.2022	6.4172	5.2577	2.4993	3.0703	2.5165		1.7532	3.0546	2.5007	2.5562	3.0985	4.7419	4.4073	7.0659
H13	2.1578	1.0944	2.1518	2.7705	4.1880	5.2022	6.4172	5.2576	2.4993	2.5165	3.0703	1.7532		2.5007	3.0546	3.0985	2.5562	4.4073	4.7419	7.0659
H14	2.7693	2.1541	1.0960	2.1576	2.7592	4.1697	5.0266	4.7928	3.7713	2.5836	3.1261	3.0546	2.5007		1.7552	3.0625	2.5116	2.5661	3.1064	5.8782
H15	2.7693	2.1541	1.0960	2.1576	2.7592	4.1697	5.0266	4.7929	3.7713	3.1261	2.5836	2.5007	3.0546	1.7552		2.5116	3.0625	3.1063	2.5661	5.8783
H16	4.2087	2.7843	2.1601	1.0928	2.1500	2.7624	4.0179	2.7919	4.8859	4.7627	4.4267	2.5562	3.0985	3.0625	2.5116		1.7493	3.0685	2.5221	4.5751
H17	4.2087	2.7843	2.1601	1.0928	2.1500	2.7624	4.0179	2.7917	4.8859	4.4267	4.7627	3.0985	2.5562	2.5116	3.0625	1.7493		2.5221	3.0685	4.5750
H18	5.2275	4.2193	2.7905	2.1751	1.0937	2.1117	2.5853	3.1100	6.2040	5.1497	5.4407	4.7419	4.4073	2.5661	3.1063	3.0685	2.5221		1.7461	3.4666
H19	5.2275	4.2193	2.7905	2.1751	1.0937	2.1117	2.5853	3.1101	6.2040	5.4407	5.1497	4.4073	4.7419	3.1064	2.5661	2.5221	3.0685	1.7461		3.4667
H20	8.2457	6.9595	5.7071	4.4126	3.1993	1.8838	0.9679	2.2906	9.1196	8.4006	8.4006	7.0659	7.0659	5.8782	5.8783	4.5751	4.5750	3.4666	3.4667

picture of Hexanoic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.820	C1	C2	H12	109.607
C1	C2	H13	109.607	C2	C1	H9	111.312
C2	C1	H10	110.868	C2	C1	H11	110.868
C2	C3	C4	112.980	C2	C3	H14	109.163
C2	C3	H15	109.163	C3	C2	H12	109.076
C3	C2	H13	109.076	C3	C4	C5	112.089
C3	C4	H16	109.835	C3	C4	H17	109.835
C4	C3	H14	109.458	C4	C3	H15	109.458
C4	C5	C6	113.259	C4	C5	H18	111.225
C4	C5	H19	111.225	C5	C4	H16	109.290
C5	C4	H17	109.291	C5	C6	O7	111.465
C5	C6	O8	126.200	C6	C5	H18	107.413
C6	C5	H19	107.413	C6	O7	H20	106.959
O7	C6	O8	122.334	H9	C1	H10	107.919
H9	C1	H11	107.919	H10	C1	H11	107.811
H12	C2	H13	106.453	H14	C3	H15	106.404
H16	C4	H17	106.332	H18	C5	H19	105.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)

using model chemistry: CCD/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 C6H12O2 (Hexanoic acid)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Hexanoic acid)