CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-386.498323
Energy at 298.15K	-386.512044
HF Energy	-386.498323
Nuclear repulsion energy	369.621749

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3617	61.80
2	A	3085	2985	39.56
3	A	3079	2979	92.09
4	A	3075	2975	8.66
5	A	3050	2951	1.44
6	A	3038	2940	15.89
7	A	3038	2939	38.45
8	A	3027	2929	2.58
9	A	3021	2923	39.56
10	A	3013	2915	4.36
11	A	3011	2913	28.50
12	A	2994	2897	13.39
13	A	1806	1747	288.54
14	A	1514	1465	9.35
15	A	1503	1454	2.32
16	A	1500	1451	6.97
17	A	1492	1443	0.66
18	A	1487	1439	0.31
19	A	1460	1412	15.18
20	A	1418	1372	18.38
21	A	1413	1367	18.71
22	A	1401	1356	3.64
23	A	1362	1318	33.84
24	A	1338	1295	0.60
25	A	1334	1291	0.20
26	A	1310	1267	4.24
27	A	1297	1255	0.05
28	A	1269	1227	5.21
29	A	1231	1191	0.10
30	A	1153	1116	163.70
31	A	1141	1104	0.95
32	A	1117	1081	137.27
33	A	1064	1029	2.04
34	A	1056	1021	16.69
35	A	1013	980	13.17
36	A	979	947	0.34
37	A	916	886	2.92
38	A	864	836	2.12
39	A	858	830	4.86
40	A	766	741	2.54
41	A	731	707	8.17
42	A	646	625	76.34
43	A	634	613	23.39
44	A	520	503	26.98
45	A	508	491	21.19
46	A	405	392	1.05
47	A	304	294	1.52
48	A	239	231	0.01
49	A	225	217	2.05
50	A	137	133	0.03
51	A	117	113	0.14
52	A	97	94	1.00
53	A	58	56	0.14
54	A	38	37	0.38

Unscaled Zero Point Vibrational Energy (zpe) 38443.4 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 37194.0 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 B3LYP/aug-cc-pVTZ

A	B	C
0.24792	0.02156	0.02020

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.074	-0.224	0.000
C2	2.740	0.520	-0.000
C3	1.528	-0.413	0.000
C4	0.192	0.330	-0.000
C5	-1.003	-0.616	0.000
C6	-2.337	0.087	-0.000
O7	-3.365	-0.800	0.000
O8	-2.518	1.277	-0.000
H9	4.916	0.469	-0.000
H10	4.170	-0.862	0.881
H11	4.170	-0.862	-0.880
H12	2.687	1.176	-0.874
H13	2.687	1.176	0.873
H14	1.580	-1.070	0.875
H15	1.580	-1.071	-0.874
H16	0.132	0.986	-0.871
H17	0.132	0.986	0.871
H18	-0.984	-1.279	0.869
H19	-0.984	-1.280	-0.869
H20	-4.184	-0.284	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		1.5275	2.5527	3.9208	5.0919	6.4185	7.4610	6.7605	1.0906	1.0919	1.0919	2.1553	2.1553	2.7745	2.7745	4.2142	4.2142	5.2389	5.2389	8.2581
C2	1.5275		1.5291	2.5543	3.9113	5.0953	6.2457	5.3118	2.1767	2.1754	2.1754	1.0938	1.0938	2.1535	2.1535	2.7884	2.7884	4.2256	4.2256	6.9703
C3	2.5527	1.5291		1.5286	2.5392	3.8974	4.9083	4.3848	3.5006	2.8210	2.8210	2.1522	2.1522	1.0953	1.0953	2.1597	2.1597	2.7954	2.7954	5.7136
C4	3.9208	2.5543	1.5286		1.5246	2.5413	3.7327	2.8709	4.7254	4.2450	4.2450	2.7755	2.7755	2.1572	2.1572	1.0919	1.0919	2.1748	2.1748	4.4194
C5	5.0919	3.9113	2.5392	1.5246		1.5078	2.3690	2.4245	6.0174	5.2534	5.2534	4.1945	4.1945	2.7651	2.7651	2.1479	2.1479	1.0935	1.0935	3.1983
C6	6.4185	5.0953	3.8974	2.5413	1.5078		1.3575	1.2042	7.2630	6.6348	6.6348	5.2151	5.2151	4.1774	4.1774	2.7686	2.7686	2.1104	2.1104	1.8837
O7	7.4610	6.2457	4.9083	3.7327	2.3690	1.3575		2.2435	8.3774	7.5866	7.5866	6.4265	6.4265	5.0293	5.0293	4.0223	4.0223	2.5798	2.5798	0.9685
O8	6.7605	5.3118	4.3848	2.8709	2.4245	1.2042	2.2435		7.4775	7.0769	7.0769	5.2792	5.2791	4.8033	4.8034	2.8048	2.8046	3.1058	3.1059	2.2832
H9	1.0906	2.1767	3.5006	4.7254	6.0174	7.2630	8.3774	7.4775		1.7619	1.7619	2.4957	2.4957	3.7761	3.7761	4.8897	4.8897	6.2141	6.2141	9.1310
H10	1.0919	2.1754	2.8210	4.2450	5.2534	6.6348	7.5866	7.0769	1.7619		1.7615	3.0709	2.5205	2.5981	3.1354	4.7739	4.4409	5.1706	5.4586	8.4204
H11	1.0919	2.1754	2.8210	4.2450	5.2534	6.6348	7.5866	7.0769	1.7619	1.7615		2.5205	3.0709	3.1354	2.5981	4.4409	4.7739	5.4585	5.1706	8.4204
H12	2.1553	1.0938	2.1522	2.7755	4.1945	5.2151	6.4265	5.2792	2.4957	3.0709	2.5205		1.7473	3.0541	2.5043	2.5624	3.1000	4.7479	4.4166	7.0790
H13	2.1553	1.0938	2.1522	2.7755	4.1945	5.2151	6.4265	5.2791	2.4957	2.5205	3.0709	1.7473		2.5043	3.0541	3.1000	2.5624	4.4166	4.7479	7.0790
H14	2.7745	2.1535	1.0953	2.1572	2.7651	4.1774	5.0293	4.8033	3.7761	2.5981	3.1354	3.0541	2.5043		1.7490	3.0615	2.5151	2.5725	3.1076	5.8833
H15	2.7745	2.1535	1.0953	2.1572	2.7651	4.1774	5.0293	4.8034	3.7761	3.1354	2.5981	2.5043	3.0541	1.7490		2.5151	3.0615	3.1076	2.5725	5.8833
H16	4.2142	2.7884	2.1597	1.0919	2.1479	2.7686	4.0223	2.8048	4.8897	4.7739	4.4409	2.5624	3.1000	3.0615	2.5151		1.7423	3.0668	2.5254	4.5827
H17	4.2142	2.7884	2.1597	1.0919	2.1479	2.7686	4.0223	2.8046	4.8897	4.4409	4.7739	3.1000	2.5624	2.5151	3.0615	1.7423		2.5254	3.0668	4.5827
H18	5.2389	4.2256	2.7954	2.1748	1.0935	2.1104	2.5798	3.1058	6.2141	5.1706	5.4585	4.7479	4.4166	2.5725	3.1076	3.0668	2.5254		1.7377	3.4626
H19	5.2389	4.2256	2.7954	2.1748	1.0935	2.1104	2.5798	3.1059	6.2141	5.4586	5.1706	4.4166	4.7479	3.1076	2.5725	2.5254	3.0668	1.7377		3.4627
H20	8.2581	6.9703	5.7136	4.4194	3.1983	1.8837	0.9685	2.2832	9.1310	8.4204	8.4204	7.0790	7.0790	5.8833	5.8833	4.5827	4.5827	3.4626	3.4627

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	113.261	C1	C2	H12	109.503
C1	C2	H13	109.503	C2	C1	H9	111.389
C2	C1	H10	111.205	C2	C1	H11	111.205
C2	C3	C4	113.313	C2	C3	H14	109.164
C2	C3	H15	109.164	C3	C2	H12	109.152
C3	C2	H13	109.152	C3	C4	C5	112.541
C3	C4	H16	109.887	C3	C4	H17	109.887
C4	C3	H14	109.489	C4	C3	H15	109.490
C4	C5	C6	113.867	C4	C5	H18	111.269
C4	C5	H19	111.269	C5	C4	H16	109.229
C5	C4	H17	109.229	C5	C6	O7	111.435
C5	C6	O8	126.401	C6	C5	H18	107.371
C6	C5	H19	107.371	C6	O7	H20	106.973
O7	C6	O8	122.164	H9	C1	H10	107.659
H9	C1	H11	107.659	H10	C1	H11	107.536
H12	C2	H13	106.012	H14	C3	H15	105.958
H16	C4	H17	105.845	H18	C5	H19	105.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.811
2	C	-0.193
3	C	-0.058
4	C	-0.044
5	C	-0.056
6	C	0.419
7	O	-0.392
8	O	-0.698
9	H	0.166
10	H	0.182
11	H	0.182
12	H	0.140
13	H	0.140
14	H	0.166
15	H	0.166
16	H	0.123
17	H	0.123
18	H	0.128
19	H	0.128
20	H	0.190

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

	x	y	z	Total
	0.524	-1.482	0.000	1.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.805	3.320	-0.001
y	3.320	-56.113	0.001
z	-0.001	0.001	-49.585

Traceless
	x	y	z
x	5.044	3.320	-0.001
y	3.320	-7.418	0.001
z	-0.001	0.001	2.374

Polar
3z²-r²	4.747
x²-y²	8.308
xy	3.320
xz	-0.001
yz	0.001

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

	x	y	z
x	15.572	-0.008	0.000
y	-0.008	11.990	-0.000
z	0.000	-0.000	9.925

<r²> (average value of r²) Å²

<r²>	512.565
(<r²>)^1/2	22.640

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

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

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