CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-386.305641
Energy at 298.15K	-386.319364
HF Energy	-386.305641
Nuclear repulsion energy	370.156709

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3647	58.85
2	A	3108	2993	39.11
3	A	3101	2986	81.21
4	A	3094	2980	22.40
5	A	3071	2957	2.23
6	A	3059	2946	16.88
7	A	3050	2937	39.83
8	A	3040	2928	2.54
9	A	3034	2922	4.39
10	A	3031	2919	40.87
11	A	3024	2912	29.11
12	A	3007	2896	13.51
13	A	1845	1777	272.67
14	A	1506	1450	10.50
15	A	1496	1441	3.58
16	A	1494	1439	8.55
17	A	1485	1430	0.52
18	A	1482	1427	0.34
19	A	1453	1400	16.26
20	A	1426	1373	61.53
21	A	1407	1355	6.81
22	A	1402	1350	8.77
23	A	1360	1310	28.09
24	A	1333	1283	0.68
25	A	1326	1277	0.08
26	A	1308	1260	0.17
27	A	1289	1241	0.07
28	A	1258	1211	26.34
29	A	1220	1175	0.03
30	A	1167	1124	201.31
31	A	1133	1091	1.33
32	A	1126	1085	62.91
33	A	1079	1040	4.87
34	A	1071	1032	6.47
35	A	1028	990	12.15
36	A	973	937	0.39
37	A	922	888	6.64
38	A	877	845	2.91
39	A	854	823	7.29
40	A	764	735	3.86
41	A	730	703	11.97
42	A	665	640	83.09
43	A	641	617	29.31
44	A	522	503	25.66
45	A	509	490	21.90
46	A	402	387	0.98
47	A	305	294	1.56
48	A	242	233	0.00
49	A	223	215	2.11
50	A	137	132	0.03
51	A	117	113	0.18
52	A	96	92	0.96
53	A	59	57	0.02
54	A	36	35	0.33

Unscaled Zero Point Vibrational Energy (zpe) 38582.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 37159.1 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 B3PW91/6-311G**

A	B	C
0.24827	0.02166	0.02029

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.066	-0.217	0.000
C2	2.731	0.520	-0.000
C3	1.525	-0.417	0.000
C4	0.189	0.321	-0.000
C5	-1.004	-0.624	0.000
C6	-2.332	0.086	-0.000
O7	-3.361	-0.791	0.000
O8	-2.502	1.277	-0.000
H9	4.908	0.480	-0.000
H10	4.166	-0.857	0.883
H11	4.166	-0.857	-0.883
H12	2.675	1.178	-0.876
H13	2.675	1.179	0.876
H14	1.580	-1.076	0.877
H15	1.580	-1.077	-0.877
H16	0.125	0.980	-0.873
H17	0.125	0.980	0.873
H18	-0.988	-1.289	0.872
H19	-0.988	-1.290	-0.871
H20	-4.168	-0.259	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		1.5254	2.5493	3.9147	5.0868	6.4057	7.4489	6.7362	1.0935	1.0948	1.0948	2.1566	2.1566	2.7730	2.7730	4.2102	4.2102	5.2392	5.2392	8.2345
C2	1.5254		1.5274	2.5500	3.9066	5.0818	6.2310	5.2875	2.1776	2.1761	2.1761	1.0970	1.0970	2.1548	2.1548	2.7861	2.7862	4.2262	4.2262	6.9430
C3	2.5493	1.5274		1.5265	2.5376	3.8897	4.8996	4.3688	3.5004	2.8195	2.8195	2.1529	2.1529	1.0985	1.0985	2.1613	2.1613	2.7986	2.7986	5.6952
C4	3.9147	2.5500	1.5265		1.5222	2.5320	3.7195	2.8555	4.7222	4.2411	4.2411	2.7717	2.7717	2.1581	2.1581	1.0952	1.0952	2.1766	2.1766	4.3954
C5	5.0868	3.9066	2.5376	1.5222		1.5058	2.3621	2.4204	6.0148	5.2504	5.2504	4.1896	4.1896	2.7660	2.7660	2.1471	2.1471	1.0965	1.0965	3.1849
C6	6.4057	5.0818	3.8897	2.5320	1.5058		1.3514	1.2034	7.2512	6.6255	6.6255	5.1992	5.1992	4.1741	4.1741	2.7570	2.7569	2.1116	2.1116	1.8680
O7	7.4489	6.2310	4.8996	3.7195	2.3621	1.3514		2.2393	8.3659	7.5785	7.5785	6.4087	6.4087	5.0255	5.0255	4.0061	4.0061	2.5766	2.5766	0.9672
O8	6.7362	5.2875	4.3688	2.8555	2.4204	1.2034	2.2393		7.4530	7.0568	7.0568	5.2515	5.2514	4.7926	4.7927	2.7847	2.7845	3.1049	3.1050	2.2662
H9	1.0935	2.1776	3.5004	4.7222	6.0148	7.2512	8.3659	7.4530		1.7660	1.7660	2.4984	2.4984	3.7778	3.7778	4.8875	4.8875	6.2170	6.2171	9.1065
H10	1.0948	2.1761	2.8195	4.2411	5.2504	6.6255	7.5785	7.0568	1.7660		1.7659	3.0756	2.5232	2.5957	3.1359	4.7733	4.4385	5.1717	5.4612	8.4022
H11	1.0948	2.1761	2.8195	4.2411	5.2504	6.6255	7.5785	7.0568	1.7660	1.7659		2.5232	3.0756	3.1359	2.5957	4.4385	4.7733	5.4611	5.1717	8.4022
H12	2.1566	1.0970	2.1529	2.7717	4.1896	5.1992	6.4087	5.2515	2.4984	3.0756	2.5232		1.7515	3.0587	2.5068	2.5573	3.0980	4.7493	4.4163	7.0470
H13	2.1566	1.0970	2.1529	2.7717	4.1896	5.1992	6.4087	5.2514	2.4984	2.5232	3.0756	1.7515		2.5068	3.0587	3.0980	2.5573	4.4163	4.7493	7.0470
H14	2.7730	2.1548	1.0985	2.1581	2.7660	4.1741	5.0255	4.7926	3.7778	2.5957	3.1359	3.0587	2.5068		1.7535	3.0667	2.5185	2.5760	3.1132	5.8715
H15	2.7730	2.1548	1.0985	2.1581	2.7660	4.1741	5.0255	4.7927	3.7778	3.1359	2.5957	2.5068	3.0587	1.7535		2.5185	3.0667	3.1132	2.5761	5.8716
H16	4.2102	2.7861	2.1613	1.0952	2.1471	2.7570	4.0061	2.7847	4.8875	4.7733	4.4385	2.5573	3.0980	3.0667	2.5185		1.7460	3.0708	2.5273	4.5531
H17	4.2102	2.7862	2.1613	1.0952	2.1471	2.7569	4.0061	2.7845	4.8875	4.4385	4.7733	3.0980	2.5573	2.5185	3.0667	1.7460		2.5273	3.0708	4.5530
H18	5.2392	4.2262	2.7986	2.1766	1.0965	2.1116	2.5766	3.1049	6.2170	5.1717	5.4611	4.7493	4.4163	2.5760	3.1132	3.0708	2.5273		1.7427	3.4551
H19	5.2392	4.2262	2.7986	2.1766	1.0965	2.1116	2.5766	3.1050	6.2171	5.4612	5.1717	4.4163	4.7493	3.1132	2.5761	2.5273	3.0708	1.7427		3.4551
H20	8.2345	6.9430	5.6952	4.3954	3.1849	1.8680	0.9672	2.2662	9.1065	8.4022	8.4022	7.0470	7.0470	5.8715	5.8716	4.5531	4.5530	3.4551	3.4551

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	113.245	C1	C2	H12	109.564
C1	C2	H13	109.564	C2	C1	H9	111.442
C2	C1	H10	111.238	C2	C1	H11	111.238
C2	C3	C4	113.229	C2	C3	H14	109.201
C2	C3	H15	109.201	C3	C2	H12	109.136
C3	C2	H13	109.136	C3	C4	C5	112.679
C3	C4	H16	109.961	C3	C4	H17	109.962
C4	C3	H14	109.520	C4	C3	H15	109.520
C4	C5	C6	113.476	C4	C5	H18	111.402
C4	C5	H19	111.402	C5	C4	H16	109.143
C5	C4	H17	109.143	C5	C6	O7	111.413
C5	C6	O8	126.241	C6	C5	H18	107.433
C6	C5	H19	107.434	C6	O7	H20	106.162
O7	C6	O8	122.346	H9	C1	H10	107.610
H9	C1	H11	107.610	H10	C1	H11	107.506
H12	C2	H13	105.933	H14	C3	H15	105.909
H16	C4	H17	105.709	H18	C5	H19	105.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.263
3	C	-0.244
4	C	-0.235
5	C	-0.306
6	C	0.370
7	O	-0.337
8	O	-0.344
9	H	0.122
10	H	0.117
11	H	0.117
12	H	0.124
13	H	0.124
14	H	0.119
15	H	0.119
16	H	0.137
17	H	0.137
18	H	0.159
19	H	0.159
20	H	0.254

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

	x	y	z	Total
	0.252	-1.397	0.000	1.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.769	2.848	-0.001
y	2.848	-55.023	0.001
z	-0.001	0.001	-48.814

Traceless
	x	y	z
x	6.150	2.848	-0.001
y	2.848	-7.732	0.001
z	-0.001	0.001	1.582

Polar
3z²-r²	3.164
x²-y²	9.254
xy	2.848
xz	-0.001
yz	0.001

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

	x	y	z
x	13.741	0.039	0.000
y	0.039	10.583	-0.000
z	0.000	-0.000	8.713

<r²> (average value of r²) Å²

<r²>	509.627
(<r²>)^1/2	22.575

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

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