CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-385.942055
Energy at 298.15K	-385.955619
HF Energy	-385.942055
Nuclear repulsion energy	367.958773

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3558	16.56
2	A	3036	3004	44.12
3	A	3029	2997	82.49
4	A	3018	2987	37.21
5	A	2993	2962	2.91
6	A	2984	2953	17.11
7	A	2977	2946	48.71
8	A	2966	2935	2.45
9	A	2962	2931	43.85
10	A	2957	2926	5.13
11	A	2951	2921	32.25
12	A	2933	2903	15.04
13	A	1774	1756	240.05
14	A	1478	1463	10.51
15	A	1470	1454	9.75
16	A	1467	1452	4.51
17	A	1454	1439	0.67
18	A	1448	1433	0.32
19	A	1424	1409	16.44
20	A	1381	1367	26.88
21	A	1375	1361	18.10
22	A	1363	1349	3.76
23	A	1325	1311	19.07
24	A	1310	1296	0.82
25	A	1303	1289	0.06
26	A	1279	1266	3.17
27	A	1264	1251	0.06
28	A	1229	1217	25.75
29	A	1193	1181	0.02
30	A	1129	1117	150.55
31	A	1107	1095	0.79
32	A	1092	1081	102.14
33	A	1055	1044	7.70
34	A	1048	1037	10.11
35	A	1004	994	18.27
36	A	953	943	0.21
37	A	899	890	5.92
38	A	852	843	3.06
39	A	834	826	6.62
40	A	745	737	5.40
41	A	712	705	17.59
42	A	675	668	83.77
43	A	618	611	24.39
44	A	514	509	20.44
45	A	495	490	22.88
46	A	394	390	0.82
47	A	298	295	1.74
48	A	241	239	0.00
49	A	219	217	1.89
50	A	138	136	0.02
51	A	118	116	0.19
52	A	95	94	0.86
53	A	60	59	0.02
54	A	38	38	0.23

Unscaled Zero Point Vibrational Energy (zpe) 37635.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 37244.5 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 PBEPBE/6-311G*

A	B	C
0.24399	0.02147	0.02010

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.083	-0.217	0.000
C2	2.743	0.522	-0.000
C3	1.532	-0.418	0.000
C4	0.190	0.321	-0.000
C5	-1.008	-0.628	0.000
C6	-2.341	0.088	-0.000
O7	-3.378	-0.801	0.000
O8	-2.513	1.291	-0.000
H9	4.933	0.483	-0.000
H10	4.186	-0.862	0.888
H11	4.186	-0.863	-0.888
H12	2.686	1.187	-0.881
H13	2.686	1.187	0.881
H14	1.588	-1.085	0.882
H15	1.588	-1.085	-0.882
H16	0.125	0.986	-0.878
H17	0.125	0.986	0.878
H18	-0.987	-1.301	0.876
H19	-0.987	-1.302	-0.875
H20	-4.193	-0.258	-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		1.5306	2.5587	3.9297	5.1072	6.4307	7.4832	6.7663	1.1012	1.1025	1.1025	2.1679	2.1679	2.7843	2.7843	4.2285	4.2285	5.2582	5.2582	8.2755
C2	1.5306		1.5329	2.5605	3.9228	5.1017	6.2615	5.3118	2.1903	2.1882	2.1882	1.1053	1.1053	2.1661	2.1661	2.7993	2.7993	4.2431	4.2432	6.9790
C3	2.5587	1.5329		1.5319	2.5485	3.9056	4.9244	4.3916	3.5180	2.8336	2.8336	2.1643	2.1643	1.1069	1.1069	2.1729	2.1729	2.8095	2.8096	5.7269
C4	3.9297	2.5605	1.5319		1.5279	2.5413	3.7397	2.8723	4.7453	4.2609	4.2609	2.7849	2.7849	2.1698	2.1698	1.1035	1.1035	2.1872	2.1872	4.4207
C5	5.1072	3.9228	2.5485	1.5279		1.5129	2.3760	2.4390	6.0434	5.2744	5.2744	4.2086	4.2086	2.7797	2.7797	2.1587	2.1586	1.1048	1.1048	3.2062
C6	6.4307	5.1017	3.9056	2.5413	1.5129		1.3660	1.2153	7.2838	6.6549	6.6549	5.2199	5.2199	4.1941	4.1941	2.7673	2.7673	2.1281	2.1281	1.8841
O7	7.4832	6.2615	4.9244	3.7397	2.3760	1.3660		2.2637	8.4087	7.6157	7.6157	6.4414	6.4414	5.0516	5.0516	4.0292	4.0293	2.5942	2.5942	0.9794
O8	6.7663	5.3118	4.3916	2.8723	2.4390	1.2153	2.2637		7.4895	7.0926	7.0927	5.2742	5.2741	4.8214	4.8215	2.7976	2.7974	3.1331	3.1332	2.2847
H9	1.1012	2.1903	3.5180	4.7453	6.0434	7.2838	8.4087	7.4895		1.7766	1.7766	2.5139	2.5139	3.7973	3.7973	4.9125	4.9125	6.2447	6.2447	9.1552
H10	1.1025	2.1882	2.8336	4.2609	5.2744	6.6549	7.6157	7.0926	1.7766		1.7762	3.0952	2.5397	2.6071	3.1512	4.7983	4.4615	5.1919	5.4833	8.4472
H11	1.1025	2.1882	2.8336	4.2609	5.2744	6.6549	7.6157	7.0927	1.7766	1.7762		2.5398	3.0952	3.1512	2.6071	4.4615	4.7983	5.4832	5.1919	8.4472
H12	2.1679	1.1053	2.1643	2.7849	4.2086	5.2199	6.4414	5.2742	2.5139	3.0952	2.5398		1.7621	3.0778	2.5229	2.5682	3.1128	4.7717	4.4367	7.0835
H13	2.1679	1.1053	2.1643	2.7849	4.2086	5.2199	6.4414	5.2741	2.5139	2.5397	3.0952	1.7621		2.5229	3.0778	3.1128	2.5682	4.4367	4.7717	7.0835
H14	2.7843	2.1661	1.1069	2.1698	2.7797	4.1941	5.0516	4.8214	3.7973	2.6071	3.1512	3.0778	2.5229		1.7638	3.0864	2.5355	2.5848	3.1256	5.9061
H15	2.7843	2.1661	1.1069	2.1698	2.7797	4.1941	5.0516	4.8215	3.7973	3.1512	2.6071	2.5229	3.0778	1.7638		2.5355	3.0864	3.1256	2.5849	5.9061
H16	4.2285	2.7993	2.1729	1.1035	2.1587	2.7673	4.0292	2.7976	4.9125	4.7983	4.4615	2.5682	3.1128	3.0864	2.5355		1.7556	3.0895	2.5439	4.5786
H17	4.2285	2.7993	2.1729	1.1035	2.1586	2.7673	4.0293	2.7974	4.9125	4.4615	4.7983	3.1128	2.5682	2.5355	3.0864	1.7556		2.5439	3.0895	4.5786
H18	5.2582	4.2431	2.8095	2.1872	1.1048	2.1281	2.5942	3.1331	6.2447	5.1919	5.4832	4.7717	4.4367	2.5848	3.1256	3.0895	2.5439		1.7508	3.4827
H19	5.2582	4.2432	2.8096	2.1872	1.1048	2.1281	2.5942	3.1332	6.2447	5.4833	5.1919	4.4367	4.7717	3.1256	2.5849	2.5439	3.0895	1.7508		3.4827
H20	8.2755	6.9790	5.7269	4.4207	3.2062	1.8841	0.9794	2.2847	9.1552	8.4472	8.4472	7.0835	7.0835	5.9061	5.9061	4.5786	4.5786	3.4827	3.4827

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	113.281	C1	C2	H12	109.612
C1	C2	H13	109.612	C2	C1	H9	111.622
C2	C1	H10	111.379	C2	C1	H11	111.379
C2	C3	C4	113.328	C2	C3	H14	109.216
C2	C3	H15	109.216	C3	C2	H12	109.171
C3	C2	H13	109.171	C3	C4	C5	112.795
C3	C4	H16	110.012	C3	C4	H17	110.012
C4	C3	H14	109.575	C4	C3	H15	109.575
C4	C5	C6	113.380	C4	C5	H18	111.342
C4	C5	H19	111.342	C5	C4	H16	109.175
C5	C4	H17	109.175	C5	C6	O7	111.137
C5	C6	O8	126.418	C6	C5	H18	107.755
C6	C5	H19	107.756	C6	O7	H20	105.709
O7	C6	O8	122.446	H9	C1	H10	107.454
H9	C1	H11	107.454	H10	C1	H11	107.325
H12	C2	H13	105.713	H14	C3	H15	105.644
H16	C4	H17	105.402	H18	C5	H19	104.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.637
2	C	-0.417
3	C	-0.411
4	C	-0.419
5	C	-0.530
6	C	0.396
7	O	-0.473
8	O	-0.298
9	H	0.217
10	H	0.212
11	H	0.212
12	H	0.210
13	H	0.210
14	H	0.205
15	H	0.205
16	H	0.223
17	H	0.223
18	H	0.246
19	H	0.246
20	H	0.378

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

	x	y	z	Total
	0.152	-1.268	0.000	1.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.080	2.567	-0.000
y	2.567	-55.604	0.001
z	-0.000	0.001	-49.453

Traceless
	x	y	z
x	6.449	2.567	-0.000
y	2.567	-7.837	0.001
z	-0.000	0.001	1.389

Polar
3z²-r²	2.777
x²-y²	9.524
xy	2.567
xz	-0.000
yz	0.001

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

	x	y	z
x	14.434	0.065	0.000
y	0.065	10.895	-0.000
z	0.000	-0.000	8.878

<r²> (average value of r²) Å²

<r²>	514.594
(<r²>)^1/2	22.685

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

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

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