CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-384.129802
Energy at 298.15K	-384.143614
HF Energy	-384.129802
Nuclear repulsion energy	368.859287

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3552	3373	20.72
2	A	3146	2988	73.59
3	A	3144	2986	30.23
4	A	3141	2983	2.97
5	A	3119	2961	2.27
6	A	3107	2950	4.80
7	A	3093	2937	24.05
8	A	3083	2928	3.85
9	A	3082	2927	2.27
10	A	3068	2914	37.87
11	A	3066	2912	12.14
12	A	3051	2897	7.67
13	A	1813	1721	172.61
14	A	1572	1492	9.91
15	A	1568	1489	10.60
16	A	1558	1480	8.00
17	A	1547	1469	0.79
18	A	1542	1464	0.56
19	A	1512	1436	25.32
20	A	1463	1389	8.32
21	A	1431	1359	50.01
22	A	1413	1342	0.65
23	A	1399	1328	28.40
24	A	1382	1312	0.68
25	A	1373	1304	0.04
26	A	1355	1286	2.01
27	A	1337	1270	0.22
28	A	1303	1238	17.56
29	A	1264	1201	0.00
30	A	1176	1116	1.70
31	A	1164	1106	69.25
32	A	1122	1065	173.43
33	A	1083	1028	0.21
34	A	1069	1015	34.51
35	A	1022	971	28.35
36	A	1017	965	0.14
37	A	935	888	4.44
38	A	886	842	7.94
39	A	875	831	1.31
40	A	785	745	1.54
41	A	746	708	17.65
42	A	666	633	115.10
43	A	632	600	24.41
44	A	535	508	37.37
45	A	512	486	32.34
46	A	410	390	0.96
47	A	308	292	2.52
48	A	247	234	0.01
49	A	228	217	2.21
50	A	139	132	0.01
51	A	124	118	0.18
52	A	98	94	0.92
53	A	62	59	0.00
54	A	39	37	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39180.9 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 37206.2 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 mPW1PW91/3-21G*

A	B	C
0.24156	0.02177	0.02035

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.062	-0.215	0.000
C2	2.720	0.533	-0.000
C3	1.524	-0.432	0.000
C4	0.180	0.309	-0.000
C5	-1.008	-0.652	0.000
C6	-2.314	0.093	-0.000
O7	-3.371	-0.786	0.000
O8	-2.465	1.306	-0.000
H9	4.904	0.484	-0.000
H10	4.146	-0.852	0.887
H11	4.146	-0.853	-0.887
H12	2.657	1.182	-0.883
H13	2.657	1.182	0.883
H14	1.586	-1.082	0.884
H15	1.586	-1.082	-0.884
H16	0.113	0.960	-0.879
H17	0.113	0.960	0.879
H18	-0.991	-1.308	0.879
H19	-0.991	-1.308	-0.879
H20	-4.215	-0.262	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		1.5362	2.5471	3.9167	5.0891	6.3830	7.4549	6.7021	1.0948	1.0957	1.0957	2.1684	2.1684	2.7685	2.7685	4.2121	4.2121	5.2437	5.2437	8.2767
C2	1.5362		1.5368	2.5495	3.9122	5.0528	6.2322	5.2426	2.1851	2.1771	2.1771	1.0975	1.0975	2.1624	2.1624	2.7835	2.7835	4.2345	4.2345	6.9801
C3	2.5471	1.5368		1.5344	2.5420	3.8736	4.9080	4.3518	3.5024	2.7995	2.7995	2.1608	2.1608	1.0989	1.0989	2.1680	2.1680	2.8043	2.8043	5.7413
C4	3.9167	2.5495	1.5344		1.5285	2.5033	3.7162	2.8275	4.7274	4.2261	4.2261	2.7711	2.7711	2.1657	2.1657	1.0961	1.0961	2.1812	2.1812	4.4319
C5	5.0891	3.9122	2.5420	1.5285		1.5032	2.3665	2.4411	6.0211	5.2338	5.2338	4.1932	4.1932	2.7741	2.7741	2.1519	2.1519	1.0969	1.0969	3.2299
C6	6.3830	5.0528	3.8736	2.5033	1.5032		1.3749	1.2226	7.2287	6.5883	6.5884	5.1651	5.1651	4.1675	4.1675	2.7231	2.7231	2.1182	2.1182	1.9340
O7	7.4549	6.2322	4.9080	3.7162	2.3665	1.3749		2.2796	8.3725	7.5695	7.5695	6.4028	6.4028	5.0438	5.0439	3.9954	3.9953	2.5909	2.5909	0.9926
O8	6.7021	5.2426	4.3518	2.8275	2.4411	1.2226	2.2796		7.4155	7.0110	7.0111	5.2000	5.1999	4.7850	4.7850	2.7465	2.7464	3.1277	3.1278	2.3497
H9	1.0948	2.1851	3.5024	4.7274	6.0211	7.2287	8.3725	7.4155		1.7746	1.7746	2.5129	2.5129	3.7747	3.7747	4.8940	4.8941	6.2239	6.2240	9.1497
H10	1.0957	2.1771	2.7995	4.2261	5.2338	6.5883	7.5695	7.0110	1.7746		1.7741	3.0800	2.5205	2.5704	3.1215	4.7606	4.4209	5.1566	5.4508	8.4281
H11	1.0957	2.1771	2.7995	4.2261	5.2338	6.5884	7.5695	7.0111	1.7746	1.7741		2.5205	3.0800	3.1215	2.5704	4.4209	4.7606	5.4507	5.1567	8.4281
H12	2.1684	1.0975	2.1608	2.7711	4.1932	5.1651	6.4028	5.2000	2.5129	3.0800	2.5205		1.7662	3.0652	2.5045	2.5537	3.1026	4.7554	4.4169	7.0777
H13	2.1684	1.0975	2.1608	2.7711	4.1932	5.1651	6.4028	5.1999	2.5129	2.5205	3.0800	1.7662		2.5045	3.0652	3.1026	2.5537	4.4169	4.7555	7.0776
H14	2.7685	2.1624	1.0989	2.1657	2.7741	4.1675	5.0438	4.7850	3.7747	2.5704	3.1215	3.0652	2.5045		1.7681	3.0732	2.5173	2.5863	3.1302	5.9243
H15	2.7685	2.1624	1.0989	2.1657	2.7741	4.1675	5.0439	4.7850	3.7747	3.1215	2.5704	2.5045	3.0652	1.7681		2.5173	3.0733	3.1301	2.5863	5.9244
H16	4.2121	2.7835	2.1680	1.0961	2.1519	2.7231	3.9954	2.7465	4.8940	4.7606	4.4209	2.5537	3.1026	3.0732	2.5173		1.7579	3.0748	2.5226	4.5826
H17	4.2121	2.7835	2.1680	1.0961	2.1519	2.7231	3.9953	2.7464	4.8941	4.4209	4.7606	3.1026	2.5537	2.5173	3.0733	1.7579		2.5226	3.0748	4.5826
H18	5.2437	4.2345	2.8043	2.1812	1.0969	2.1182	2.5909	3.1277	6.2239	5.1566	5.4507	4.7554	4.4169	2.5863	3.1301	3.0748	2.5226		1.7583	3.5015
H19	5.2437	4.2345	2.8043	2.1812	1.0969	2.1182	2.5909	3.1278	6.2240	5.4508	5.1567	4.4169	4.7555	3.1302	2.5863	2.5226	3.0748	1.7583		3.5016
H20	8.2767	6.9801	5.7413	4.4319	3.2299	1.9340	0.9926	2.3497	9.1497	8.4281	8.4281	7.0777	7.0776	5.9243	5.9244	4.5826	4.5826	3.5015	3.5016

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	111.962	C1	C2	H12	109.714
C1	C2	H13	109.714	C2	C1	H9	111.192
C2	C1	H10	110.503	C2	C1	H11	110.503
C2	C3	C4	112.228	C2	C3	H14	109.130
C2	C3	H15	109.130	C3	C2	H12	109.087
C3	C2	H13	109.087	C3	C4	C5	112.189
C3	C4	H16	109.892	C3	C4	H17	109.893
C4	C3	H14	109.545	C4	C3	H15	109.545
C4	C5	C6	111.321	C4	C5	H18	111.299
C4	C5	H19	111.300	C5	C4	H16	109.041
C5	C4	H17	109.041	C5	C6	O7	110.544
C5	C6	O8	126.855	C6	C5	H18	108.092
C6	C5	H19	108.092	C6	O7	H20	108.464
O7	C6	O8	122.601	H9	C1	H10	108.217
H9	C1	H11	108.217	H10	C1	H11	108.106
H12	C2	H13	107.153	H14	C3	H15	107.127
H16	C4	H17	106.623	H18	C5	H19	106.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.438
3	C	-0.418
4	C	-0.416
5	C	-0.536
6	C	0.659
7	O	-0.582
8	O	-0.496
9	H	0.213
10	H	0.211
11	H	0.211
12	H	0.216
13	H	0.216
14	H	0.210
15	H	0.210
16	H	0.232
17	H	0.232
18	H	0.261
19	H	0.261
20	H	0.377

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

	x	y	z	Total
	0.062	-1.243	0.000	1.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.989	1.971	-0.000
y	1.971	-54.781	0.001
z	-0.000	0.001	-48.511

Traceless
	x	y	z
x	7.657	1.971	-0.000
y	1.971	-8.531	0.001
z	-0.000	0.001	0.874

Polar
3z²-r²	1.748
x²-y²	10.792
xy	1.971
xz	-0.000
yz	0.001

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

	x	y	z
x	11.870	0.077	0.000
y	0.077	9.124	-0.000
z	0.000	-0.000	7.431

<r²> (average value of r²) Å²

<r²>	508.083
(<r²>)^1/2	22.541

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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