CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-386.196542
Energy at 298.15K	-386.210255
HF Energy	-386.196542
Nuclear repulsion energy	369.530912

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3558	48.29
2	A	3131	2995	37.91
3	A	3124	2989	70.07
4	A	3115	2980	30.35
5	A	3090	2956	1.49
6	A	3081	2947	19.62
7	A	3068	2935	38.24
8	A	3056	2924	3.51
9	A	3055	2923	4.65
10	A	3051	2919	37.39
11	A	3042	2910	30.80
12	A	3025	2894	13.62
13	A	1863	1783	251.76
14	A	1535	1469	6.45
15	A	1525	1459	7.45
16	A	1525	1459	2.91
17	A	1513	1448	0.54
18	A	1510	1445	0.81
19	A	1484	1420	15.44
20	A	1446	1384	55.18
21	A	1435	1373	7.44
22	A	1424	1362	9.11
23	A	1379	1319	31.13
24	A	1348	1290	0.72
25	A	1341	1283	0.10
26	A	1325	1268	0.37
27	A	1305	1248	0.08
28	A	1272	1217	19.30
29	A	1236	1183	0.02
30	A	1181	1130	215.14
31	A	1144	1095	1.44
32	A	1138	1089	43.90
33	A	1087	1039	3.59
34	A	1079	1032	5.03
35	A	1037	992	11.40
36	A	983	941	0.42
37	A	929	888	6.55
38	A	882	844	2.91
39	A	862	825	7.54
40	A	770	736	4.52
41	A	735	704	13.69
42	A	681	652	92.98
43	A	636	609	29.94
44	A	526	503	21.01
45	A	508	486	22.93
46	A	403	386	1.11
47	A	306	293	1.72
48	A	247	237	0.01
49	A	224	215	2.10
50	A	140	134	0.01
51	A	118	113	0.17
52	A	97	93	0.94
53	A	60	58	0.05
54	A	38	36	0.26

Unscaled Zero Point Vibrational Energy (zpe) 38915.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37230.1 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 B3PW91/6-31G*

A	B	C
0.24683	0.02163	0.02026

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.069	-0.216	0.000
C2	2.732	0.522	-0.000
C3	1.527	-0.419	0.000
C4	0.188	0.319	-0.000
C5	-1.005	-0.630	0.000
C6	-2.334	0.085	-0.000
O7	-3.366	-0.790	0.000
O8	-2.501	1.283	-0.000
H9	4.912	0.484	-0.000
H10	4.169	-0.856	0.885
H11	4.169	-0.857	-0.884
H12	2.676	1.181	-0.878
H13	2.676	1.181	0.877
H14	1.583	-1.079	0.878
H15	1.583	-1.080	-0.878
H16	0.123	0.978	-0.875
H17	0.123	0.978	0.875
H18	-0.985	-1.297	0.873
H19	-0.985	-1.297	-0.873
H20	-4.174	-0.246	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		1.5269	2.5508	3.9179	5.0910	6.4099	7.4578	6.7390	1.0958	1.0969	1.0969	2.1592	2.1592	2.7752	2.7752	4.2145	4.2145	5.2419	5.2419	8.2437
C2	1.5269		1.5292	2.5523	3.9106	5.0847	6.2382	5.2883	2.1802	2.1789	2.1789	1.0991	1.0991	2.1582	2.1582	2.7894	2.7894	4.2295	4.2295	6.9492
C3	2.5508	1.5292		1.5284	2.5402	3.8928	4.9070	4.3723	3.5040	2.8212	2.8212	2.1568	2.1568	1.1005	1.1005	2.1648	2.1648	2.8002	2.8002	5.7035
C4	3.9179	2.5523	1.5284		1.5245	2.5326	3.7236	2.8565	4.7270	4.2445	4.2445	2.7755	2.7755	2.1615	2.1615	1.0972	1.0972	2.1794	2.1794	4.3989
C5	5.0910	3.9106	2.5402	1.5245		1.5087	2.3670	2.4284	6.0211	5.2543	5.2543	4.1953	4.1953	2.7691	2.7691	2.1504	2.1504	1.0986	1.0986	3.1926
C6	6.4099	5.0847	3.8928	2.5326	1.5087		1.3536	1.2098	7.2568	6.6300	6.6301	5.2029	5.2029	4.1788	4.1788	2.7567	2.7567	2.1186	2.1186	1.8703
O7	7.4578	6.2382	4.9070	3.7236	2.3670	1.3536		2.2465	8.3762	7.5879	7.5879	6.4163	6.4163	5.0346	5.0346	4.0088	4.0088	2.5863	2.5863	0.9739
O8	6.7390	5.2883	4.3723	2.8565	2.4284	1.2098	2.2465		7.4560	7.0607	7.0608	5.2520	5.2519	4.7986	4.7987	2.7830	2.7828	3.1167	3.1168	2.2669
H9	1.0958	2.1802	3.5040	4.7270	6.0211	7.2568	8.3762	7.4560		1.7699	1.7699	2.5011	2.5011	3.7821	3.7821	4.8932	4.8932	6.2220	6.2220	9.1159
H10	1.0969	2.1789	2.8212	4.2445	5.2543	6.6300	7.5879	7.0607	1.7699		1.7692	3.0802	2.5264	2.5965	3.1384	4.7785	4.4428	5.1733	5.4637	8.4127
H11	1.0969	2.1789	2.8212	4.2445	5.2543	6.6301	7.5879	7.0608	1.7699	1.7692		2.5264	3.0802	3.1384	2.5965	4.4428	4.7785	5.4637	5.1733	8.4127
H12	2.1592	1.0991	2.1568	2.7755	4.1953	5.2029	6.4163	5.2520	2.5011	3.0802	2.5264		1.7551	3.0643	2.5115	2.5610	3.1031	4.7549	4.4210	7.0525
H13	2.1592	1.0991	2.1568	2.7755	4.1953	5.2029	6.4163	5.2519	2.5011	2.5264	3.0802	1.7551		2.5115	3.0643	3.1031	2.5610	4.4210	4.7549	7.0524
H14	2.7752	2.1582	1.1005	2.1615	2.7691	4.1788	5.0346	4.7986	3.7821	2.5965	3.1384	3.0643	2.5115		1.7565	3.0721	2.5228	2.5768	3.1155	5.8827
H15	2.7752	2.1582	1.1005	2.1615	2.7691	4.1788	5.0346	4.7987	3.7821	3.1384	2.5965	2.5115	3.0643	1.7565		2.5228	3.0721	3.1155	2.5768	5.8828
H16	4.2145	2.7894	2.1648	1.0972	2.1504	2.7567	4.0088	2.7830	4.8932	4.7785	4.4428	2.5610	3.1031	3.0721	2.5228		1.7497	3.0755	2.5306	4.5535
H17	4.2145	2.7894	2.1648	1.0972	2.1504	2.7567	4.0088	2.7828	4.8932	4.4428	4.7785	3.1031	2.5610	2.5228	3.0721	1.7497		2.5306	3.0755	4.5534
H18	5.2419	4.2295	2.8002	2.1794	1.0986	2.1186	2.5863	3.1167	6.2220	5.1733	5.4637	4.7549	4.4210	2.5768	3.1155	3.0755	2.5306		1.7458	3.4693
H19	5.2419	4.2295	2.8002	2.1794	1.0986	2.1186	2.5863	3.1168	6.2220	5.4637	5.1733	4.4210	4.7549	3.1155	2.5768	2.5306	3.0755	1.7458		3.4694
H20	8.2437	6.9492	5.7035	4.3989	3.1926	1.8703	0.9739	2.2669	9.1159	8.4127	8.4127	7.0525	7.0524	5.8827	5.8828	4.5535	4.5534	3.4693	3.4694

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	113.160	C1	C2	H12	109.543
C1	C2	H13	109.543	C2	C1	H9	111.404
C2	C1	H10	111.232	C2	C1	H11	111.232
C2	C3	C4	113.171	C2	C3	H14	109.223
C2	C3	H15	109.223	C3	C2	H12	109.192
C3	C2	H13	109.192	C3	C4	C5	112.625
C3	C4	H16	109.987	C3	C4	H17	109.988
C4	C3	H14	109.539	C4	C3	H15	109.539
C4	C5	C6	113.224	C4	C5	H18	111.334
C4	C5	H19	111.335	C5	C4	H16	109.128
C5	C4	H17	109.128	C5	C6	O7	111.461
C5	C6	O8	126.224	C6	C5	H18	107.657
C6	C5	H19	107.657	C6	O7	H20	105.784
O7	C6	O8	122.315	H9	C1	H10	107.641
H9	C1	H11	107.641	H10	C1	H11	107.498
H12	C2	H13	105.956	H14	C3	H15	105.886
H16	C4	H17	105.748	H18	C5	H19	105.222

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.509
2	C	-0.306
3	C	-0.305
4	C	-0.306
5	C	-0.417
6	C	0.588
7	O	-0.582
8	O	-0.467
9	H	0.168
10	H	0.165
11	H	0.165
12	H	0.161
13	H	0.161
14	H	0.154
15	H	0.154
16	H	0.177
17	H	0.177
18	H	0.201
19	H	0.201
20	H	0.421

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

	x	y	z	Total
	0.213	-1.375	0.000	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.876	2.681	-0.000
y	2.681	-54.183	0.001
z	-0.000	0.001	-48.254

Traceless
	x	y	z
x	6.343	2.681	-0.000
y	2.681	-7.618	0.001
z	-0.000	0.001	1.275

Polar
3z²-r²	2.550
x²-y²	9.307
xy	2.681
xz	-0.000
yz	0.001

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

	x	y	z
x	12.716	0.044	0.000
y	0.044	9.856	-0.000
z	0.000	-0.000	8.158

<r²> (average value of r²) Å²

<r²>	510.095
(<r²>)^1/2	22.585

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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