CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-384.124880
Energy at 298.15K
HF Energy	-384.124880
Nuclear repulsion energy	372.352059

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 HF/aug-cc-pVQZ

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.059	-0.224	0.000
C2	2.728	0.520	-0.000
C3	1.521	-0.412	0.000
C4	0.189	0.332	-0.000
C5	-1.002	-0.615	0.000
C6	-2.334	0.085	-0.000
O7	-3.344	-0.780	0.000
O8	-2.507	1.253	-0.000
H9	4.894	0.467	-0.000
H10	4.154	-0.856	0.876
H11	4.154	-0.857	-0.875
H12	2.679	1.170	-0.869
H13	2.678	1.170	0.868
H14	1.572	-1.063	0.870
H15	1.572	-1.063	-0.869
H16	0.130	0.981	-0.866
H17	0.130	0.981	0.866
H18	-0.986	-1.269	0.865
H19	-0.986	-1.269	-0.865
H20	-4.155	-0.296	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		1.5245	2.5453	3.9095	5.0760	6.4008	7.4238	6.7301	1.0833	1.0844	1.0844	2.1454	2.1454	2.7650	2.7650	4.1998	4.1998	5.2239	5.2239	8.2143
C2	1.5245		1.5256	2.5459	3.8990	5.0813	6.2099	5.2865	2.1662	2.1666	2.1666	1.0858	1.0858	2.1446	2.1446	2.7774	2.7774	4.2122	4.2122	6.9316
C3	2.5453	1.5256		1.5255	2.5308	3.8869	4.8786	4.3584	3.4857	2.8101	2.8101	2.1442	2.1442	1.0872	1.0872	2.1506	2.1506	2.7864	2.7864	5.6769
C4	3.9095	2.5459	1.5255		1.5219	2.5358	3.7042	2.8492	4.7065	4.2305	4.2305	2.7661	2.7661	2.1483	2.1483	1.0835	1.0835	2.1664	2.1664	4.3895
C5	5.0760	3.8990	2.5308	1.5219		1.5047	2.3479	2.3985	5.9941	5.2351	5.2351	4.1814	4.1814	2.7536	2.7536	2.1394	2.1394	1.0847	1.0847	3.1691
C6	6.4008	5.0813	3.8869	2.5358	1.5047		1.3290	1.1809	7.2383	6.6142	6.6142	5.2019	5.2019	4.1632	4.1632	2.7615	2.7615	2.0975	2.0975	1.8601
O7	7.4238	6.2099	4.8786	3.7042	2.3479	1.3290		2.1980	8.3316	7.5491	7.5491	6.3894	6.3894	5.0003	5.0003	3.9897	3.9897	2.5592	2.5592	0.9442
O8	6.7301	5.2865	4.3584	2.8492	2.3985	1.1809	2.1980		7.4427	7.0416	7.0416	5.2585	5.2584	4.7706	4.7706	2.7891	2.7889	3.0696	3.0697	2.2616
H9	1.0833	2.1662	3.4857	4.7065	5.9941	7.2383	8.3316	7.4427		1.7508	1.7508	2.4814	2.4814	3.7590	3.7590	4.8693	4.8693	6.1910	6.1910	9.0810
H10	1.0844	2.1666	2.8101	4.2305	5.2351	6.6142	7.5491	7.0416	1.7508		1.7509	3.0537	2.5068	2.5900	3.1228	4.7540	4.4235	5.1559	5.4417	8.3735
H11	1.0844	2.1666	2.8101	4.2305	5.2351	6.6142	7.5491	7.0416	1.7508	1.7509		2.5068	3.0537	3.1228	2.5900	4.4235	4.7540	5.4417	5.1559	8.3735
H12	2.1454	1.0858	2.1442	2.7661	4.1814	5.2019	6.3894	5.2585	2.4814	3.0537	2.5068		1.7370	3.0381	2.4920	2.5554	3.0886	4.7306	4.4015	7.0427
H13	2.1454	1.0858	2.1442	2.7661	4.1814	5.2019	6.3894	5.2584	2.4814	2.5068	3.0537	1.7370		2.4920	3.0381	3.0886	2.5554	4.4015	4.7306	7.0426
H14	2.7650	2.1446	1.0872	2.1483	2.7536	4.1632	5.0003	4.7706	3.7590	2.5900	3.1228	3.0381	2.4920		1.7387	3.0445	2.5014	2.5659	3.0971	5.8432
H15	2.7650	2.1446	1.0872	2.1483	2.7536	4.1632	5.0003	4.7706	3.7590	3.1228	2.5900	2.4920	3.0381	1.7387		2.5014	3.0445	3.0970	2.5660	5.8432
H16	4.1998	2.7774	2.1506	1.0835	2.1394	2.7615	3.9897	2.7891	4.8693	4.7540	4.4235	2.5554	3.0886	3.0445	2.5014		1.7323	3.0501	2.5113	4.5544
H17	4.1998	2.7774	2.1506	1.0835	2.1394	2.7615	3.9897	2.7889	4.8693	4.4235	4.7540	3.0886	2.5554	2.5014	3.0445	1.7323		2.5113	3.0501	4.5543
H18	5.2239	4.2122	2.7864	2.1664	1.0847	2.0975	2.5592	3.0696	6.1910	5.1559	5.4417	4.7306	4.4015	2.5659	3.0970	3.0501	2.5113		1.7298	3.4263
H19	5.2239	4.2122	2.7864	2.1664	1.0847	2.0975	2.5592	3.0697	6.1910	5.4417	5.1559	4.4015	4.7306	3.0971	2.5660	2.5113	3.0501	1.7298		3.4263
H20	8.2143	6.9316	5.6769	4.3895	3.1691	1.8601	0.9442	2.2616	9.0810	8.3735	8.3735	7.0427	7.0426	5.8432	5.8432	4.5544	4.5543	3.4263	3.4263

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	113.121	C1	C2	H12	109.399
C1	C2	H13	109.399	C2	C1	H9	111.207
C2	C1	H10	111.165	C2	C1	H11	111.165
C2	C3	C4	113.109	C2	C3	H14	109.178
C2	C3	H15	109.178	C3	C2	H12	109.228
C3	C2	H13	109.228	C3	C4	C5	112.293
C3	C4	H16	109.870	C3	C4	H17	109.870
C4	C3	H14	109.477	C4	C3	H15	109.477
C4	C5	C6	113.822	C4	C5	H18	111.327
C4	C5	H19	111.328	C5	C4	H16	109.240
C5	C4	H17	109.240	C5	C6	O7	111.747
C5	C6	O8	126.105	C6	C5	H18	107.077
C6	C5	H19	107.077	C6	O7	H20	108.638
O7	C6	O8	122.147	H9	C1	H10	107.733
H9	C1	H11	107.733	H10	C1	H11	107.667
H12	C2	H13	106.235	H14	C3	H15	106.188
H16	C4	H17	106.137	H18	C5	H19	105.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.910
2	C	-0.473
3	C	-0.389
4	C	-0.298
5	C	-0.702
6	C	1.190
7	O	-0.732
8	O	-0.821
9	H	0.279
10	H	0.228
11	H	0.228
12	H	0.235
13	H	0.235
14	H	0.285
15	H	0.285
16	H	0.298
17	H	0.298
18	H	0.220
19	H	0.220
20	H	0.325

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.489	-1.652	0.000	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.248	3.712	-0.000
y	3.712	-55.948	0.001
z	-0.000	0.001	-49.030

Traceless
	x	y	z
x	5.241	3.712	-0.000
y	3.712	-7.809	0.001
z	-0.000	0.001	2.568

Polar
3z²-r²	5.136
x²-y²	8.700
xy	3.712
xz	-0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	507.550
(<r²>)^1/2	22.529

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

using model chemistry: HF/aug-cc-pVQZ

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: HF/aug-cc-pVQZ

States and conformations

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