CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-385.400840
Energy at 298.15K
HF Energy	-383.995480
Nuclear repulsion energy	370.823020

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.048	-0.218	0.000
C2	2.716	0.527	-0.000
C3	1.519	-0.420	0.000
C4	0.185	0.319	-0.000
C5	-1.000	-0.636	0.000
C6	-2.321	0.086	-0.000
O7	-3.354	-0.788	0.000
O8	-2.476	1.284	-0.000
H9	4.893	0.472	-0.000
H10	4.137	-0.856	0.882
H11	4.137	-0.857	-0.881
H12	2.657	1.180	-0.876
H13	2.657	1.180	0.876
H14	1.576	-1.075	0.877
H15	1.576	-1.076	-0.877
H16	0.119	0.973	-0.874
H17	0.119	0.973	0.873
H18	-0.981	-1.296	0.873
H19	-0.981	-1.297	-0.872
H20	-4.151	-0.238	-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		1.5260	2.5368	3.9001	5.0653	6.3765	7.4242	6.6946	1.0911	1.0920	1.0920	2.1579	2.1579	2.7596	2.7596	4.1974	4.1974	5.2172	5.2172	8.1989
C2	1.5260		1.5262	2.5395	3.8937	5.0565	6.2111	5.2468	2.1779	2.1703	2.1703	1.0944	1.0944	2.1531	2.1531	2.7760	2.7760	4.2138	4.2138	6.9093
C3	2.5368	1.5262		1.5254	2.5285	3.8738	4.8875	4.3436	3.4899	2.7967	2.7967	2.1503	2.1503	1.0960	1.0960	2.1600	2.1600	2.7897	2.7897	5.6731
C4	3.9001	2.5395	1.5254		1.5220	2.5171	3.7084	2.8306	4.7106	4.2165	4.2165	2.7605	2.7605	2.1560	2.1560	1.0933	1.0932	2.1752	2.1752	4.3715
C5	5.0653	3.8937	2.5285	1.5220		1.5057	2.3592	2.4220	5.9965	5.2171	5.2171	4.1762	4.1762	2.7563	2.7563	2.1459	2.1459	1.0943	1.0943	3.1760
C6	6.3765	5.0565	3.8738	2.5171	1.5057		1.3530	1.2083	7.2248	6.5863	6.5863	5.1720	5.1720	4.1601	4.1601	2.7396	2.7396	2.1136	2.1136	1.8580
O7	7.4242	6.2111	4.8875	3.7084	2.3592	1.3530		2.2507	8.3432	7.5437	7.5437	6.3858	6.3858	5.0159	5.0159	3.9910	3.9911	2.5789	2.5788	0.9681
O8	6.6946	5.2468	4.3436	2.8306	2.4220	1.2083	2.2507		7.4137	7.0067	7.0067	5.2083	5.2082	4.7701	4.7702	2.7557	2.7555	3.1072	3.1073	2.2632
H9	1.0911	2.1779	3.4899	4.7106	5.9965	7.2248	8.3432	7.4137		1.7643	1.7643	2.5037	2.5037	3.7640	3.7641	4.8792	4.8792	6.1968	6.1968	9.0719
H10	1.0920	2.1703	2.7967	4.2165	5.2171	6.5863	7.5437	7.0067	1.7643		1.7630	3.0703	2.5175	2.5708	3.1146	4.7511	4.4151	5.1377	5.4288	8.3579
H11	1.0920	2.1703	2.7967	4.2165	5.2171	6.5863	7.5437	7.0067	1.7643	1.7630		2.5175	3.0703	3.1146	2.5708	4.4151	4.7511	5.4288	5.1377	8.3579
H12	2.1579	1.0944	2.1503	2.7605	4.1762	5.1720	6.3858	5.2083	2.5037	3.0703	2.5175		1.7520	3.0544	2.5014	2.5465	3.0896	4.7360	4.4015	7.0091
H13	2.1579	1.0944	2.1503	2.7605	4.1762	5.1720	6.3858	5.2082	2.5037	2.5175	3.0703	1.7520		2.5014	3.0544	3.0896	2.5465	4.4015	4.7360	7.0090
H14	2.7596	2.1531	1.0960	2.1560	2.7563	4.1601	5.0159	4.7701	3.7640	2.5708	3.1146	3.0544	2.5014		1.7535	3.0632	2.5139	2.5669	3.1062	5.8538
H15	2.7596	2.1531	1.0960	2.1560	2.7563	4.1601	5.0159	4.7702	3.7641	3.1146	2.5708	2.5014	3.0544	1.7535		2.5139	3.0632	3.1062	2.5669	5.8538
H16	4.1974	2.7760	2.1600	1.0933	2.1459	2.7396	3.9910	2.7557	4.8792	4.7511	4.4151	2.5465	3.0896	3.0632	2.5139		1.7470	3.0676	2.5223	4.5234
H17	4.1974	2.7760	2.1600	1.0932	2.1459	2.7396	3.9911	2.7555	4.8792	4.4151	4.7511	3.0896	2.5465	2.5139	3.0632	1.7470		2.5223	3.0676	4.5234
H18	5.2172	4.2138	2.7897	2.1752	1.0943	2.1136	2.5789	3.1072	6.1968	5.1377	5.4288	4.7360	4.4015	2.5669	3.1062	3.0676	2.5223		1.7448	3.4536
H19	5.2172	4.2138	2.7897	2.1752	1.0943	2.1136	2.5788	3.1073	6.1968	5.4288	5.1377	4.4015	4.7360	3.1062	2.5669	2.5223	3.0676	1.7448		3.4536
H20	8.1989	6.9093	5.6731	4.3715	3.1760	1.8580	0.9681	2.2632	9.0719	8.3579	8.3579	7.0091	7.0090	5.8538	5.8538	4.5234	4.5234	3.4536	3.4536

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	112.431	C1	C2	H12	109.771
C1	C2	H13	109.771	C2	C1	H9	111.562
C2	C1	H10	110.897	C2	C1	H11	110.897
C2	C3	C4	112.647	C2	C3	H14	109.298
C2	C3	H15	109.298	C3	C2	H12	109.168
C3	C2	H13	109.168	C3	C4	C5	112.139
C3	C4	H16	110.046	C3	C4	H17	110.046
C4	C3	H14	109.569	C4	C3	H15	109.570
C4	C5	C6	112.476	C4	C5	H18	111.435
C4	C5	H19	111.436	C5	C4	H16	109.176
C5	C4	H17	109.176	C5	C6	O7	111.119
C5	C6	O8	126.006	C6	C5	H18	107.715
C6	C5	H19	107.715	C6	O7	H20	105.141
O7	C6	O8	122.876	H9	C1	H10	107.834
H9	C1	H11	107.834	H10	C1	H11	107.654
H12	C2	H13	106.343	H14	C3	H15	106.255
H16	C4	H17	106.070	H18	C5	H19	105.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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