CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-385.264036
Energy at 298.15K
HF Energy	-383.982198
Nuclear repulsion energy	368.605979

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.078	-0.217	0.000
C2	2.737	0.526	-0.000
C3	1.530	-0.422	0.000
C4	0.186	0.319	-0.000
C5	-1.009	-0.636	0.000
C6	-2.341	0.087	-0.000
O7	-3.377	-0.786	0.000
O8	-2.494	1.283	-0.000
H9	4.930	0.486	-0.000
H10	4.173	-0.863	0.893
H11	4.173	-0.863	-0.892
H12	2.678	1.188	-0.886
H13	2.678	1.189	0.886
H14	1.586	-1.085	0.887
H15	1.586	-1.086	-0.887
H16	0.121	0.981	-0.883
H17	0.121	0.982	0.883
H18	-0.992	-1.304	0.882
H19	-0.992	-1.305	-0.882
H20	-4.177	-0.237	-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		1.5340	2.5570	3.9287	5.1047	6.4264	7.4767	6.7418	1.1044	1.1058	1.1058	2.1732	2.1732	2.7844	2.7844	4.2281	4.2281	5.2599	5.2599	8.2550
C2	1.5340		1.5348	2.5587	3.9220	5.0965	6.2524	5.2855	2.1935	2.1884	2.1884	1.1078	1.1078	2.1699	2.1699	2.7979	2.7979	4.2462	4.2462	6.9552
C3	2.5570	1.5348		1.5337	2.5477	3.9037	4.9197	4.3702	3.5193	2.8244	2.8244	2.1671	2.1671	1.1092	1.1092	2.1754	2.1754	2.8132	2.8132	5.7091
C4	3.9287	2.5587	1.5337		1.5301	2.5379	3.7302	2.8490	4.7463	4.2524	4.2524	2.7837	2.7837	2.1719	2.1719	1.1061	1.1061	2.1910	2.1910	4.3982
C5	5.1047	3.9220	2.5477	1.5301		1.5155	2.3723	2.4270	6.0440	5.2628	5.2628	4.2081	4.2081	2.7789	2.7789	2.1620	2.1620	1.1065	1.1065	3.1926
C6	6.4264	5.0965	3.9037	2.5379	1.5155		1.3543	1.2061	7.2815	6.6426	6.6426	5.2140	5.2140	4.1929	4.1929	2.7643	2.7643	2.1292	2.1292	1.8640
O7	7.4767	6.2524	4.9197	3.7302	2.3723	1.3543		2.2490	8.4032	7.6022	7.6022	6.4295	6.4295	5.0501	5.0501	4.0170	4.0170	2.5951	2.5951	0.9702
O8	6.7418	5.2855	4.3702	2.8490	2.4270	1.2061	2.2490		7.4667	7.0605	7.0605	5.2484	5.2483	4.8006	4.8006	2.7770	2.7769	3.1194	3.1195	2.2671
H9	1.1044	2.1935	3.5193	4.7463	6.0440	7.2815	8.4032	7.4667		1.7863	1.7863	2.5198	2.5198	3.7997	3.7997	4.9141	4.9141	6.2489	6.2489	9.1350
H10	1.1058	2.1884	2.8244	4.2524	5.2628	6.6426	7.6022	7.0605	1.7863		1.7853	3.0995	2.5384	2.5962	3.1474	4.7927	4.4516	5.1832	5.4785	8.4201
H11	1.1058	2.1884	2.8244	4.2524	5.2628	6.6426	7.6022	7.0605	1.7863	1.7853		2.5384	3.0995	3.1474	2.5962	4.4516	4.7927	5.4785	5.1832	8.4201
H12	2.1732	1.1078	2.1671	2.7837	4.2081	5.2140	6.4295	5.2484	2.5198	3.0995	2.5384		1.7721	3.0833	2.5226	2.5651	3.1160	4.7756	4.4363	7.0569
H13	2.1732	1.1078	2.1671	2.7837	4.2081	5.2140	6.4295	5.2483	2.5198	2.5384	3.0995	1.7721		2.5226	3.0833	3.1160	2.5651	4.4363	4.7756	7.0568
H14	2.7844	2.1699	1.1092	2.1719	2.7789	4.1929	5.0501	4.8006	3.7997	2.5962	3.1474	3.0833	2.5226		1.7736	3.0904	2.5334	2.5870	3.1338	5.8918
H15	2.7844	2.1699	1.1092	2.1719	2.7789	4.1929	5.0501	4.8006	3.7997	3.1474	2.5962	2.5226	3.0833	1.7736		2.5334	3.0904	3.1338	2.5870	5.8918
H16	4.2281	2.7979	2.1754	1.1061	2.1620	2.7643	4.0170	2.7770	4.9141	4.7927	4.4516	2.5651	3.1160	3.0904	2.5334		1.7662	3.0950	2.5424	4.5534
H17	4.2281	2.7979	2.1754	1.1061	2.1620	2.7643	4.0170	2.7769	4.9141	4.4516	4.7927	3.1160	2.5651	2.5334	3.0904	1.7662		2.5424	3.0950	4.5534
H18	5.2599	4.2462	2.8132	2.1910	1.1065	2.1292	2.5951	3.1194	6.2489	5.1832	5.4785	4.7756	4.4363	2.5870	3.1338	3.0950	2.5424		1.7637	3.4728
H19	5.2599	4.2462	2.8132	2.1910	1.1065	2.1292	2.5951	3.1195	6.2489	5.4785	5.1832	4.4363	4.7756	3.1338	2.5870	2.5424	3.0950	1.7637		3.4729
H20	8.2550	6.9552	5.7091	4.3982	3.1926	1.8640	0.9702	2.2671	9.1350	8.4201	8.4201	7.0569	7.0568	5.8918	5.8918	4.5534	4.5534	3.4728	3.4729

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	112.867	C1	C2	H12	109.646
C1	C2	H13	109.646	C2	C1	H9	111.441
C2	C1	H10	110.951	C2	C1	H11	110.951
C2	C3	C4	112.995	C2	C3	H14	109.250
C2	C3	H15	109.250	C3	C2	H12	109.116
C3	C2	H13	109.116	C3	C4	C5	112.517
C3	C4	H16	109.936	C3	C4	H17	109.936
C4	C3	H14	109.478	C4	C3	H15	109.478
C4	C5	C6	112.874	C4	C5	H18	111.387
C4	C5	H19	111.387	C5	C4	H16	109.139
C5	C4	H17	109.139	C5	C6	O7	111.386
C5	C6	O8	125.817	C6	C5	H18	107.570
C6	C5	H19	107.571	C6	O7	H20	105.434
O7	C6	O8	122.797	H9	C1	H10	107.842
H9	C1	H11	107.842	H10	C1	H11	107.653
H12	C2	H13	106.230	H14	C3	H15	106.160
H16	C4	H17	105.957	H18	C5	H19	105.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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