CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-386.223318
Energy at 298.15K	-386.237084
HF Energy	-386.223318
Nuclear repulsion energy	366.664118

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3471	23.30
2	A	3115	2997	45.40
3	A	3110	2992	93.53
4	A	3100	2982	27.54
5	A	3074	2957	3.24
6	A	3062	2945	17.53
7	A	3052	2936	41.09
8	A	3043	2928	2.29
9	A	3036	2921	37.54
10	A	3035	2920	3.82
11	A	3025	2910	36.65
12	A	3008	2894	14.22
13	A	1750	1684	204.95
14	A	1559	1500	8.56
15	A	1547	1488	2.28
16	A	1545	1486	7.92
17	A	1538	1480	1.22
18	A	1534	1476	0.58
19	A	1507	1450	20.58
20	A	1460	1405	2.90
21	A	1433	1379	31.87
22	A	1419	1366	0.73
23	A	1391	1338	36.22
24	A	1358	1306	0.67
25	A	1351	1300	0.03
26	A	1337	1286	13.71
27	A	1319	1269	0.08
28	A	1296	1247	0.25
29	A	1259	1211	0.00
30	A	1169	1124	1.13
31	A	1161	1117	58.82
32	A	1117	1075	185.66
33	A	1085	1043	0.90
34	A	1071	1030	50.99
35	A	1023	984	33.72
36	A	1006	968	0.16
37	A	934	899	0.81
38	A	883	849	5.45
39	A	873	840	0.55
40	A	789	759	1.35
41	A	754	725	10.74
42	A	663	638	143.02
43	A	624	601	22.99
44	A	531	510	26.43
45	A	509	490	29.04
46	A	411	395	1.19
47	A	306	294	2.37
48	A	241	232	0.01
49	A	229	220	2.09
50	A	137	132	0.02
51	A	116	112	0.22
52	A	99	95	0.93
53	A	59	57	0.09
54	A	38	37	0.18

Unscaled Zero Point Vibrational Energy (zpe) 38849.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 37372.8 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/6-31G

A	B	C
0.24098	0.02135	0.01998

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.094	-0.224	0.000
C2	2.751	0.523	-0.000
C3	1.535	-0.421	0.000
C4	0.191	0.328	-0.000
C5	-1.010	-0.626	0.000
C6	-2.336	0.087	-0.000
O7	-3.390	-0.809	0.000
O8	-2.521	1.307	-0.000
H9	4.939	0.473	0.000
H10	4.189	-0.865	0.886
H11	4.189	-0.865	-0.885
H12	2.697	1.181	-0.880
H13	2.697	1.182	0.879
H14	1.589	-1.080	0.881
H15	1.590	-1.080	-0.880
H16	0.131	0.986	-0.876
H17	0.131	0.987	0.876
H18	-0.987	-1.291	0.875
H19	-0.987	-1.291	-0.874
H20	-4.244	-0.323	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		1.5369	2.5663	3.9417	5.1201	6.4377	7.5071	6.7896	1.0960	1.0973	1.0973	2.1687	2.1687	2.7892	2.7892	4.2355	4.2355	5.2647	5.2647	8.3386
C2	1.5369		1.5396	2.5677	3.9333	5.1063	6.2845	5.3299	2.1886	2.1862	2.1862	1.0998	1.0998	2.1670	2.1670	2.8015	2.8015	4.2463	4.2463	7.0464
C3	2.5663	1.5396		1.5384	2.5539	3.9046	4.9408	4.4085	3.5195	2.8327	2.8327	2.1656	2.1656	1.1012	1.1012	2.1725	2.1725	2.8077	2.8077	5.7801
C4	3.9417	2.5677	1.5384		1.5338	2.5388	3.7575	2.8832	4.7504	4.2650	4.2650	2.7893	2.7893	2.1706	2.1706	1.0979	1.0979	2.1847	2.1847	4.4827
C5	5.1201	3.9333	2.5539	1.5338		1.5051	2.3870	2.4527	6.0503	5.2797	5.2797	4.2168	4.2168	2.7822	2.7822	2.1609	2.1609	1.0991	1.0991	3.2478
C6	6.4377	5.1063	3.9046	2.5388	1.5051		1.3832	1.2340	7.2858	6.6535	6.6535	5.2251	5.2251	4.1889	4.1889	2.7685	2.7685	2.1175	2.1175	1.9514
O7	7.5071	6.2845	4.9408	3.7575	2.3870	1.3832		2.2875	8.4278	7.6311	7.6311	6.4643	6.4642	5.0642	5.0642	4.0486	4.0485	2.6026	2.6027	0.9821
O8	6.7896	5.3299	4.4085	2.8832	2.4527	1.2340	2.2875		7.5064	7.1078	7.1079	5.2924	5.2923	4.8336	4.8337	2.8111	2.8109	3.1410	3.1412	2.3722
H9	1.0960	2.1886	3.5195	4.7504	6.0503	7.2858	8.4278	7.5064		1.7717	1.7717	2.5110	2.5110	3.7960	3.7960	4.9144	4.9144	6.2447	6.2448	9.2178
H10	1.0973	2.1862	2.8327	4.2650	5.2797	6.6535	7.6311	7.1078	1.7717		1.7715	3.0875	2.5331	2.6084	3.1501	4.7959	4.4605	5.1933	5.4835	8.4966
H11	1.0973	2.1862	2.8327	4.2650	5.2797	6.6535	7.6311	7.1079	1.7717	1.7715		2.5331	3.0875	3.1501	2.6084	4.4605	4.7959	5.4834	5.1933	8.4967
H12	2.1687	1.0998	2.1656	2.7893	4.2168	5.2251	6.4643	5.2924	2.5110	3.0875	2.5331		1.7589	3.0721	2.5180	2.5731	3.1150	4.7706	4.4365	7.1562
H13	2.1687	1.0998	2.1656	2.7893	4.2168	5.2251	6.4642	5.2923	2.5110	2.5331	3.0875	1.7589		2.5180	3.0721	3.1150	2.5731	4.4365	4.7706	7.1562
H14	2.7892	2.1670	1.1012	2.1706	2.7822	4.1889	5.0642	4.8336	3.7960	2.6084	3.1501	3.0721	2.5180		1.7608	3.0794	2.5293	2.5849	3.1243	5.9478
H15	2.7892	2.1670	1.1012	2.1706	2.7822	4.1889	5.0642	4.8337	3.7960	3.1501	2.6084	2.5180	3.0721	1.7608		2.5293	3.0794	3.1243	2.5849	5.9479
H16	4.2355	2.8015	2.1725	1.0979	2.1609	2.7685	4.0486	2.8111	4.9144	4.7959	4.4605	2.5731	3.1150	3.0794	2.5293		1.7525	3.0825	2.5371	4.6502
H17	4.2355	2.8015	2.1725	1.0979	2.1609	2.7685	4.0485	2.8109	4.9144	4.4605	4.7959	3.1150	2.5731	2.5293	3.0794	1.7525		2.5371	3.0825	4.6501
H18	5.2647	4.2463	2.8077	2.1847	1.0991	2.1175	2.6026	3.1410	6.2447	5.1933	5.4834	4.7706	4.4365	2.5849	3.1243	3.0825	2.5371		1.7489	3.5086
H19	5.2647	4.2463	2.8077	2.1847	1.0991	2.1175	2.6027	3.1412	6.2448	5.4835	5.1933	4.4365	4.7706	3.1243	2.5849	2.5371	3.0825	1.7489		3.5087
H20	8.3386	7.0464	5.7801	4.4827	3.2478	1.9514	0.9821	2.3722	9.2178	8.4966	8.4967	7.1562	7.1562	5.9478	5.9479	4.6502	4.6501	3.5086	3.5087

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	113.059	C1	C2	H12	109.553
C1	C2	H13	109.553	C2	C1	H9	111.350
C2	C1	H10	111.085	C2	C1	H11	111.085
C2	C3	C4	113.067	C2	C3	H14	109.162
C2	C3	H15	109.162	C3	C2	H12	109.128
C3	C2	H13	109.128	C3	C4	C5	112.459
C3	C4	H16	109.865	C3	C4	H17	109.865
C4	C3	H14	109.526	C4	C3	H15	109.526
C4	C5	C6	113.319	C4	C5	H18	111.071
C4	C5	H19	111.072	C5	C4	H16	109.270
C5	C4	H17	109.270	C5	C6	O7	111.397
C5	C6	O8	126.846	C6	C5	H18	107.783
C6	C5	H19	107.783	C6	O7	H20	110.015
O7	C6	O8	121.757	H9	C1	H10	107.756
H9	C1	H11	107.756	H10	C1	H11	107.638
H12	C2	H13	106.186	H14	C3	H15	106.163
H16	C4	H17	105.896	H18	C5	H19	105.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.406
2	C	-0.238
3	C	-0.238
4	C	-0.231
5	C	-0.309
6	C	0.483
7	O	-0.560
8	O	-0.416
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.127
13	H	0.127
14	H	0.121
15	H	0.121
16	H	0.145
17	H	0.145
18	H	0.176
19	H	0.176
20	H	0.382

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

	x	y	z	Total
	0.373	-1.397	0.000	1.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.309	2.630	-0.001
y	2.630	-55.936	0.001
z	-0.001	0.001	-49.024

Traceless
	x	y	z
x	7.171	2.630	-0.001
y	2.630	-8.769	0.001
z	-0.001	0.001	1.598

Polar
3z²-r²	3.196
x²-y²	10.627
xy	2.630
xz	-0.001
yz	0.001

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

	x	y	z
x	12.533	0.085	-0.000
y	0.085	9.866	-0.000
z	-0.000	-0.000	7.942

<r²> (average value of r²) Å²

<r²>	517.275
(<r²>)^1/2	22.744

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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