CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-384.123820
Energy at 298.15K	-384.138041
HF Energy	-384.123820
Nuclear repulsion energy	372.376814

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4108	3731	120.87
2	A	3221	2926	100.08
3	A	3211	2917	62.71
4	A	3207	2913	59.17
5	A	3194	2901	0.01
6	A	3177	2886	48.51
7	A	3172	2881	1.60
8	A	3171	2880	16.08
9	A	3151	2862	32.66
10	A	3147	2858	4.54
11	A	3145	2857	48.99
12	A	3131	2844	16.83
13	A	1989	1807	382.36
14	A	1632	1482	7.61
15	A	1621	1473	3.37
16	A	1615	1467	6.10
17	A	1610	1462	0.43
18	A	1607	1460	0.42
19	A	1585	1440	16.58
20	A	1566	1423	48.61
21	A	1541	1400	4.02
22	A	1534	1393	14.91
23	A	1482	1346	42.15
24	A	1444	1311	0.91
25	A	1441	1309	0.02
26	A	1425	1294	2.54
27	A	1401	1273	0.09
28	A	1375	1249	14.78
29	A	1333	1211	0.28
30	A	1276	1159	297.29
31	A	1240	1127	2.45
32	A	1216	1104	29.22
33	A	1130	1027	1.03
34	A	1123	1020	7.21
35	A	1081	982	4.94
36	A	1052	956	1.17
37	A	981	891	2.65
38	A	930	845	1.48
39	A	925	840	7.31
40	A	825	749	4.83
41	A	782	710	6.80
42	A	697	633	39.78
43	A	690	626	90.75
44	A	559	507	36.54
45	A	547	496	20.26
46	A	434	394	1.62
47	A	324	295	1.48
48	A	264	239	0.00
49	A	241	219	2.53
50	A	149	135	0.04
51	A	123	112	0.10
52	A	105	95	1.14
53	A	64	58	0.17
54	A	46	41	0.57

Unscaled Zero Point Vibrational Energy (zpe) 41015.0 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 37258.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/cc-pVQZ

A	B	C
0.25451	0.02175	0.02040

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/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	-0.779	0.000
O8	-2.506	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	2.678	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	0.980	-0.866
H17	0.130	0.981	0.866
H18	-0.986	-1.269	0.865
H19	-0.986	-1.270	-0.865
H20	-4.154	-0.295	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	2.5452	3.9094	5.0760	6.4004	7.4236	6.7291	1.0833	1.0844	1.0844	2.1454	2.1454	2.7650	2.7650	4.1998	4.1998	5.2239	5.2239	8.2135
C2	1.5245		1.5256	2.5459	3.8990	5.0809	6.2095	5.2854	2.1662	2.1666	2.1666	1.0858	1.0858	2.1446	2.1446	2.7774	2.7774	4.2122	4.2122	6.9305
C3	2.5452	1.5256		1.5255	2.5308	3.8867	4.8784	4.3577	3.4857	2.8101	2.8101	2.1442	2.1442	1.0872	1.0872	2.1506	2.1506	2.7865	2.7865	5.6762
C4	3.9094	2.5459	1.5255		1.5218	2.5354	3.7038	2.8484	4.7064	4.2304	4.2304	2.7660	2.7660	2.1482	2.1482	1.0835	1.0835	2.1664	2.1664	4.3885
C5	5.0760	3.8990	2.5308	1.5218		1.5047	2.3477	2.3983	5.9941	5.2351	5.2351	4.1812	4.1812	2.7536	2.7536	2.1392	2.1392	1.0847	1.0847	3.1685
C6	6.4004	5.0809	3.8867	2.5354	1.5047		1.3290	1.1807	7.2379	6.6139	6.6140	5.2013	5.2013	4.1631	4.1631	2.7609	2.7609	2.0976	2.0976	1.8593
O7	7.4236	6.2095	4.8784	3.7038	2.3477	1.3290		2.1979	8.3313	7.5489	7.5490	6.3889	6.3889	5.0003	5.0003	3.9891	3.9890	2.5592	2.5592	0.9441
O8	6.7291	5.2854	4.3577	2.8484	2.3983	1.1807	2.1979		7.4416	7.0407	7.0407	5.2573	5.2572	4.7699	4.7700	2.7880	2.7879	3.0694	3.0696	2.2608
H9	1.0833	2.1662	3.4857	4.7064	5.9941	7.2379	8.3313	7.4416		1.7507	1.7507	2.4814	2.4814	3.7590	3.7590	4.8693	4.8693	6.1911	6.1911	9.0800
H10	1.0844	2.1666	2.8101	4.2304	5.2351	6.6139	7.5489	7.0407	1.7507		1.7509	3.0537	2.5068	2.5899	3.1228	4.7540	4.4235	5.1560	5.4418	8.3728
H11	1.0844	2.1666	2.8101	4.2304	5.2351	6.6140	7.5490	7.0407	1.7507	1.7509		2.5068	3.0537	3.1228	2.5899	4.4235	4.7540	5.4418	5.1560	8.3729
H12	2.1454	1.0858	2.1442	2.7660	4.1812	5.2013	6.3889	5.2573	2.4814	3.0537	2.5068		1.7370	3.0381	2.4920	2.5554	3.0885	4.7305	4.4015	7.0414
H13	2.1454	1.0858	2.1442	2.7660	4.1812	5.2013	6.3889	5.2572	2.4814	2.5068	3.0537	1.7370		2.4920	3.0381	3.0885	2.5554	4.4015	4.7305	7.0414
H14	2.7650	2.1446	1.0872	2.1482	2.7536	4.1631	5.0003	4.7699	3.7590	2.5899	3.1228	3.0381	2.4920		1.7386	3.0445	2.5015	2.5661	3.0971	5.8427
H15	2.7650	2.1446	1.0872	2.1482	2.7536	4.1631	5.0003	4.7700	3.7590	3.1228	2.5899	2.4920	3.0381	1.7386		2.5015	3.0445	3.0971	2.5661	5.8427
H16	4.1998	2.7774	2.1506	1.0835	2.1392	2.7609	3.9891	2.7880	4.8693	4.7540	4.4235	2.5554	3.0885	3.0445	2.5015		1.7321	3.0500	2.5112	4.5529
H17	4.1998	2.7774	2.1506	1.0835	2.1392	2.7609	3.9890	2.7879	4.8693	4.4235	4.7540	3.0885	2.5554	2.5015	3.0445	1.7321		2.5112	3.0500	4.5529
H18	5.2239	4.2122	2.7865	2.1664	1.0847	2.0976	2.5592	3.0694	6.1911	5.1560	5.4418	4.7305	4.4015	2.5661	3.0971	3.0500	2.5112		1.7298	3.4260
H19	5.2239	4.2122	2.7865	2.1664	1.0847	2.0976	2.5592	3.0696	6.1911	5.4418	5.1560	4.4015	4.7305	3.0971	2.5661	2.5112	3.0500	1.7298		3.4261
H20	8.2135	6.9305	5.6762	4.3885	3.1685	1.8593	0.9441	2.2608	9.0800	8.3728	8.3729	7.0414	7.0414	5.8427	5.8427	4.5529	4.5529	3.4260	3.4261

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	111.208
C2	C1	H10	111.165	C2	C1	H11	111.165
C2	C3	C4	113.108	C2	C3	H14	109.179
C2	C3	H15	109.179	C3	C2	H12	109.228
C3	C2	H13	109.228	C3	C4	C5	112.300
C3	C4	H16	109.876	C3	C4	H17	109.877
C4	C3	H14	109.477	C4	C3	H15	109.477
C4	C5	C6	113.802	C4	C5	H18	111.328
C4	C5	H19	111.329	C5	C4	H16	109.234
C5	C4	H17	109.234	C5	C6	O7	111.739
C5	C6	O8	126.095	C6	C5	H18	107.087
C6	C5	H19	107.088	C6	O7	H20	108.582
O7	C6	O8	122.166	H9	C1	H10	107.733
H9	C1	H11	107.733	H10	C1	H11	107.665
H12	C2	H13	106.234	H14	C3	H15	106.185
H16	C4	H17	106.127	H18	C5	H19	105.759

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.216
2	C	-0.122
3	C	-0.122
4	C	-0.117
5	C	-0.245
6	C	0.585
7	O	-0.416
8	O	-0.461
9	H	0.084
10	H	0.063
11	H	0.063
12	H	0.069
13	H	0.069
14	H	0.059
15	H	0.059
16	H	0.085
17	H	0.085
18	H	0.107
19	H	0.107
20	H	0.263

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

	x	y	z	Total
	0.456	-1.643	0.000	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.095	3.679	-0.000
y	3.679	-55.890	0.001
z	-0.000	0.001	-48.977

Traceless
	x	y	z
x	5.338	3.679	-0.000
y	3.679	-7.854	0.001
z	-0.000	0.001	2.515

Polar
3z²-r²	5.030
x²-y²	8.795
xy	3.679
xz	-0.000
yz	0.001

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

	x	y	z
x	13.445	-0.028	0.000
y	-0.028	10.671	-0.000
z	0.000	-0.000	9.037

<r²> (average value of r²) Å²

<r²>	507.421
(<r²>)^1/2	22.526

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

using model chemistry: HF/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/cc-pVQZ

States and conformations

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