CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVQZ

	hartrees
Energy at 0K	-386.326025
Energy at 298.15K
HF Energy	-386.326025
Nuclear repulsion energy	372.274768

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 B1B95/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.039	-0.217	0.000
C2	2.713	0.519	-0.000
C3	1.516	-0.415	0.000
C4	0.187	0.319	-0.000
C5	-0.996	-0.625	0.000
C6	-2.316	0.084	-0.000
O7	-3.347	-0.781	0.000
O8	-2.477	1.271	-0.000
H9	4.880	0.473	-0.000
H10	4.134	-0.854	0.878
H11	4.134	-0.854	-0.878
H12	2.656	1.174	-0.871
H13	2.656	1.174	0.871
H14	1.571	-1.070	0.872
H15	1.571	-1.071	-0.872
H16	0.122	0.974	-0.868
H17	0.122	0.974	0.868
H18	-0.979	-1.287	0.867
H19	-0.979	-1.287	-0.867
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		1.5172	2.5312	3.8892	5.0517	6.3622	7.4074	6.6841	1.0875	1.0889	1.0889	2.1466	2.1466	2.7532	2.7532	4.1853	4.1853	5.2033	5.2034	8.1910
C2	1.5172		1.5185	2.5336	3.8815	5.0476	6.1975	5.2441	2.1675	2.1628	2.1628	1.0910	1.0910	2.1430	2.1430	2.7699	2.7699	4.2002	4.2002	6.9078
C3	2.5312	1.5185		1.5177	2.5205	3.8639	4.8762	4.3341	3.4792	2.7964	2.7964	2.1404	2.1404	1.0926	1.0926	2.1503	2.1503	2.7810	2.7811	5.6698
C4	3.8892	2.5336	1.5177		1.5138	2.5141	3.7011	2.8292	4.6952	4.2102	4.2102	2.7537	2.7537	2.1464	2.1464	1.0894	1.0894	2.1656	2.1656	4.3764
C5	5.0517	3.8815	2.5205	1.5138		1.4981	2.3558	2.4059	5.9776	5.2098	5.2098	4.1629	4.1629	2.7476	2.7476	2.1355	2.1355	1.0907	1.0907	3.1777
C6	6.3622	5.0476	3.8639	2.5141	1.4981		1.3454	1.1981	7.2063	6.5767	6.5767	5.1637	5.1636	4.1475	4.1475	2.7368	2.7367	2.1018	2.1018	1.8663
O7	7.4074	6.1975	4.8762	3.7011	2.3558	1.3454		2.2284	8.3215	7.5325	7.5325	6.3724	6.3724	5.0029	5.0029	3.9831	3.9831	2.5719	2.5719	0.9631
O8	6.6841	5.2441	4.3341	2.8292	2.4059	1.1981	2.2284		7.4002	6.9996	6.9997	5.2072	5.2071	4.7572	4.7573	2.7566	2.7564	3.0884	3.0885	2.2636
H9	1.0875	2.1675	3.4792	4.6952	5.9776	7.2063	8.3215	7.4002		1.7572	1.7572	2.4895	2.4895	3.7537	3.7537	4.8623	4.8623	6.1782	6.1782	9.0607
H10	1.0889	2.1628	2.7964	4.2102	5.2098	6.5767	7.5325	6.9996	1.7572		1.7562	3.0591	2.5097	2.5721	3.1110	4.7421	4.4089	5.1311	5.4197	8.3539
H11	1.0889	2.1628	2.7964	4.2102	5.2098	6.5767	7.5325	6.9997	1.7572	1.7562		2.5097	3.0591	3.1110	2.5721	4.4088	4.7421	5.4197	5.1311	8.3539
H12	2.1466	1.0910	2.1404	2.7537	4.1629	5.1637	6.3724	5.2072	2.4895	3.0591	2.5097		1.7423	3.0417	2.4926	2.5414	3.0797	4.7205	4.3889	7.0095
H13	2.1466	1.0910	2.1404	2.7537	4.1629	5.1636	6.3724	5.2071	2.4895	2.5097	3.0591	1.7423		2.4926	3.0417	3.0797	2.5414	4.3889	4.7206	7.0094
H14	2.7532	2.1430	1.0926	2.1464	2.7476	4.1475	5.0029	4.7572	3.7537	2.5721	3.1110	3.0417	2.4926		1.7441	3.0509	2.5059	2.5590	3.0939	5.8464
H15	2.7532	2.1430	1.0926	2.1464	2.7476	4.1475	5.0029	4.7573	3.7537	3.1110	2.5721	2.4926	3.0417	1.7441		2.5059	3.0509	3.0939	2.5590	5.8465
H16	4.1853	2.7699	2.1503	1.0894	2.1355	2.7368	3.9831	2.7566	4.8623	4.7421	4.4088	2.5414	3.0797	3.0509	2.5059		1.7365	3.0550	2.5144	4.5302
H17	4.1853	2.7699	2.1503	1.0894	2.1355	2.7367	3.9831	2.7564	4.8623	4.4089	4.7421	3.0797	2.5414	2.5059	3.0509	1.7365		2.5144	3.0550	4.5301
H18	5.2033	4.2002	2.7810	2.1656	1.0907	2.1018	2.5719	3.0884	6.1782	5.1311	5.4197	4.7205	4.3889	2.5590	3.0939	3.0550	2.5144		1.7339	3.4482
H19	5.2034	4.2002	2.7811	2.1656	1.0907	2.1018	2.5719	3.0885	6.1782	5.4197	5.1311	4.3889	4.7206	3.0939	2.5590	2.5144	3.0550	1.7339		3.4482
H20	8.1910	6.9078	5.6698	4.3764	3.1777	1.8663	0.9631	2.2636	9.0607	8.3539	8.3539	7.0095	7.0094	5.8464	5.8465	4.5302	4.5301	3.4482	3.4482

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	112.985	C1	C2	H12	109.698
C1	C2	H13	109.698	C2	C1	H9	111.577
C2	C1	H10	111.113	C2	C1	H11	111.113
C2	C3	C4	113.122	C2	C3	H14	109.228
C2	C3	H15	109.228	C3	C2	H12	109.122
C3	C2	H13	109.122	C3	C4	C5	112.497
C3	C4	H16	110.053	C3	C4	H17	110.053
C4	C3	H14	109.550	C4	C3	H15	109.550
C4	C5	C6	113.174	C4	C5	H18	111.467
C4	C5	H19	111.468	C5	C4	H16	109.158
C5	C4	H17	109.158	C5	C6	O7	111.777
C5	C6	O8	125.972	C6	C5	H18	107.516
C6	C5	H19	107.517	C6	O7	H20	106.721
O7	C6	O8	122.250	H9	C1	H10	107.680
H9	C1	H11	107.680	H10	C1	H11	107.489
H12	C2	H13	105.973	H14	C3	H15	105.906
H16	C4	H17	105.689	H18	C5	H19	105.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-0.993
2	C	-0.473
3	C	-0.463
4	C	-0.356
5	C	-0.750
6	C	1.046
7	O	-0.645
8	O	-0.755
9	H	0.282
10	H	0.253
11	H	0.253
12	H	0.272
13	H	0.272
14	H	0.316
15	H	0.316
16	H	0.307
17	H	0.307
18	H	0.246
19	H	0.246
20	H	0.316

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

	x	y	z	Total
	0.444	-1.476	0.000	1.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.780	3.153	-0.000
y	3.153	-55.259	0.001
z	-0.000	0.001	-48.932

Traceless
	x	y	z
x	5.316	3.153	-0.000
y	3.153	-7.404	0.001
z	-0.000	0.001	2.088

Polar
3z²-r²	4.175
x²-y²	8.480
xy	3.153
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>	503.843
(<r²>)^1/2	22.446

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

using model chemistry: B1B95/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: B1B95/aug-cc-pVQZ

States and conformations

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