CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-385.592528
Energy at 298.15K
HF Energy	-384.093754
Nuclear repulsion energy	371.108618

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.044	-0.223	0.000
C2	2.717	0.525	-0.000
C3	1.519	-0.415	0.000
C4	0.188	0.325	-0.000
C5	-0.995	-0.627	0.000
C6	-2.319	0.084	-0.000
O7	-3.351	-0.796	0.000
O8	-2.486	1.282	-0.000
H9	4.890	0.461	-0.000
H10	4.129	-0.860	0.880
H11	4.129	-0.860	-0.880
H12	2.659	1.177	-0.875
H13	2.659	1.177	0.874
H14	1.574	-1.068	0.876
H15	1.574	-1.069	-0.875
H16	0.126	0.978	-0.872
H17	0.126	0.978	0.872
H18	-0.973	-1.284	0.871
H19	-0.973	-1.285	-0.870
H20	-4.152	-0.252	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		1.5228	2.5323	3.8940	5.0544	6.3699	7.4163	6.7001	1.0886	1.0898	1.0898	2.1538	2.1538	2.7536	2.7536	4.1892	4.1893	5.2015	5.2015	8.1957
C2	1.5228		1.5230	2.5365	3.8862	5.0551	6.2096	5.2572	2.1743	2.1647	2.1647	1.0920	1.0920	2.1478	2.1478	2.7711	2.7711	4.2014	4.2014	6.9128
C3	2.5323	1.5230		1.5223	2.5222	3.8698	4.8840	4.3487	3.4838	2.7902	2.7902	2.1447	2.1447	1.0939	1.0939	2.1539	2.1539	2.7793	2.7793	5.6730
C4	3.8940	2.5365	1.5223		1.5184	2.5188	3.7122	2.8398	4.7040	4.2078	4.2078	2.7561	2.7561	2.1513	2.1513	1.0908	1.0908	2.1678	2.1678	4.3786
C5	5.0544	3.8862	2.5222	1.5184		1.5028	2.3619	2.4215	5.9848	5.2036	5.2036	4.1677	4.1677	2.7492	2.7492	2.1423	2.1423	1.0916	1.0916	3.1795
C6	6.3699	5.0551	3.8698	2.5188	1.5028		1.3559	1.2091	7.2191	6.5755	6.5755	5.1713	5.1713	4.1529	4.1529	2.7451	2.7451	2.1076	2.1076	1.8636
O7	7.4163	6.2096	4.8840	3.7122	2.3619	1.3559		2.2503	8.3362	7.5310	7.5310	6.3856	6.3856	5.0088	5.0088	3.9988	3.9988	2.5783	2.5783	0.9688
O8	6.7001	5.2572	4.3487	2.8398	2.4215	1.2091	2.2503		7.4213	7.0078	7.0078	5.2198	5.2197	4.7714	4.7715	2.7698	2.7697	3.1032	3.1034	2.2646
H9	1.0886	2.1743	3.4838	4.7040	5.9848	7.2191	8.3362	7.4213		1.7610	1.7610	2.5006	2.5006	3.7560	3.7560	4.8710	4.8711	6.1798	6.1798	9.0705
H10	1.0898	2.1647	2.7902	4.2078	5.2036	6.5755	7.5310	7.0078	1.7610		1.7596	3.0635	2.5116	2.5635	3.1068	4.7402	4.4047	5.1197	5.4107	8.3495
H11	1.0898	2.1647	2.7902	4.2078	5.2036	6.5755	7.5310	7.0078	1.7610	1.7596		2.5116	3.0635	3.1068	2.5635	4.4047	4.7402	5.4107	5.1197	8.3496
H12	2.1538	1.0920	2.1447	2.7561	4.1677	5.1713	6.3856	5.2198	2.5006	3.0635	2.5116		1.7487	3.0466	2.4941	2.5414	3.0835	4.7224	4.3882	7.0144
H13	2.1538	1.0920	2.1447	2.7561	4.1677	5.1713	6.3856	5.2197	2.5006	2.5116	3.0635	1.7487		2.4941	3.0466	3.0835	2.5414	4.3882	4.7224	7.0144
H14	2.7536	2.1478	1.0939	2.1513	2.7492	4.1529	5.0088	4.7714	3.7560	2.5635	3.1068	3.0466	2.4941		1.7507	3.0555	2.5067	2.5562	3.0956	5.8495
H15	2.7536	2.1478	1.0939	2.1513	2.7492	4.1529	5.0088	4.7715	3.7560	3.1068	2.5635	2.4941	3.0466	1.7507		2.5067	3.0555	3.0956	2.5562	5.8496
H16	4.1892	2.7711	2.1539	1.0908	2.1423	2.7451	3.9988	2.7698	4.8710	4.7402	4.4047	2.5414	3.0835	3.0555	2.5067		1.7436	3.0599	2.5153	4.5356
H17	4.1893	2.7711	2.1539	1.0908	2.1423	2.7451	3.9988	2.7697	4.8711	4.4047	4.7402	3.0835	2.5414	2.5067	3.0555	1.7436		2.5153	3.0599	4.5356
H18	5.2015	4.2014	2.7793	2.1678	1.0916	2.1076	2.5783	3.1032	6.1798	5.1197	5.4107	4.7224	4.3882	2.5562	3.0956	3.0599	2.5153		1.7413	3.4538
H19	5.2015	4.2014	2.7793	2.1678	1.0916	2.1076	2.5783	3.1034	6.1798	5.4107	5.1197	4.3882	4.7224	3.0956	2.5562	2.5153	3.0599	1.7413		3.4539
H20	8.1957	6.9128	5.6730	4.3786	3.1795	1.8636	0.9688	2.2646	9.0705	8.3495	8.3496	7.0144	7.0144	5.8495	5.8496	4.5356	4.5356	3.4538	3.4539

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	112.487	C1	C2	H12	109.810
C1	C2	H13	109.810	C2	C1	H9	111.657
C2	C1	H10	110.809	C2	C1	H11	110.809
C2	C3	C4	112.802	C2	C3	H14	109.219
C2	C3	H15	109.219	C3	C2	H12	109.082
C3	C2	H13	109.082	C3	C4	C5	112.092
C3	C4	H16	109.934	C3	C4	H17	109.934
C4	C3	H14	109.543	C4	C3	H15	109.544
C4	C5	C6	112.962	C4	C5	H18	111.265
C4	C5	H19	111.266	C5	C4	H16	109.290
C5	C4	H17	109.290	C5	C6	O7	111.319
C5	C6	O8	126.141	C6	C5	H18	107.594
C6	C5	H19	107.595	C6	O7	H20	105.365
O7	C6	O8	122.540	H9	C1	H10	107.872
H9	C1	H11	107.872	H10	C1	H11	107.663
H12	C2	H13	106.381	H14	C3	H15	106.306
H16	C4	H17	106.120	H18	C5	H19	105.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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