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	-386.337844
Energy at 298.15K	-386.351553
HF Energy	-386.337844
Nuclear repulsion energy	368.570129

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	3685	3538	41.13
2	A	3113	2989	42.34
3	A	3107	2984	83.91
4	A	3098	2975	30.07
5	A	3072	2950	0.85
6	A	3063	2941	20.76
7	A	3056	2935	42.04
8	A	3045	2924	3.13
9	A	3042	2921	37.01
10	A	3037	2917	4.77
11	A	3029	2909	30.73
12	A	3013	2893	13.86
13	A	1847	1773	245.11
14	A	1543	1481	4.40
15	A	1531	1471	1.97
16	A	1530	1469	6.00
17	A	1519	1459	0.75
18	A	1516	1455	0.76
19	A	1492	1432	12.79
20	A	1443	1386	15.30
21	A	1439	1382	27.12
22	A	1425	1368	7.66
23	A	1381	1326	34.75
24	A	1351	1297	0.61
25	A	1343	1290	0.11
26	A	1329	1277	0.20
27	A	1308	1256	0.04
28	A	1278	1228	10.76
29	A	1241	1192	0.02
30	A	1174	1127	220.86
31	A	1149	1103	1.24
32	A	1133	1088	58.90
33	A	1073	1031	2.26
34	A	1066	1023	7.64
35	A	1024	984	11.40
36	A	986	947	0.41
37	A	924	887	4.18
38	A	872	838	2.64
39	A	865	830	6.28
40	A	772	742	3.78
41	A	739	710	10.79
42	A	678	651	94.21
43	A	634	609	28.86
44	A	524	503	19.56
45	A	507	487	22.30
46	A	405	389	1.10
47	A	304	292	1.66
48	A	248	238	0.01
49	A	226	217	2.06
50	A	141	135	0.01
51	A	118	113	0.17
52	A	98	94	0.91
53	A	60	58	0.06
54	A	37	36	0.24

Unscaled Zero Point Vibrational Energy (zpe) 38814.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 37273.7 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
0.24595	0.02148	0.02013

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	4.083	-0.217	0.000
C2	2.742	0.523	-0.000
C3	1.532	-0.420	0.000
C4	0.189	0.320	-0.000
C5	-1.009	-0.632	0.000
C6	-2.341	0.086	-0.000
O7	-3.378	-0.792	0.000
O8	-2.509	1.285	-0.000
H9	4.925	0.484	-0.000
H10	4.183	-0.857	0.885
H11	4.183	-0.858	-0.885
H12	2.686	1.182	-0.878
H13	2.686	1.182	0.878
H14	1.587	-1.080	0.879
H15	1.587	-1.081	-0.878
H16	0.124	0.979	-0.875
H17	0.124	0.979	0.875
H18	-0.989	-1.298	0.873
H19	-0.989	-1.298	-0.873
H20	-4.188	-0.248	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		1.5319	2.5595	3.9310	5.1086	6.4313	7.4830	6.7609	1.0959	1.0970	1.0970	2.1631	2.1631	2.7833	2.7833	4.2269	4.2269	5.2587	5.2587	8.2712
C2	1.5319		1.5341	2.5607	3.9239	5.1015	6.2591	5.3055	2.1842	2.1832	2.1832	1.0991	1.0991	2.1623	2.1623	2.7971	2.7971	4.2418	4.2419	6.9725
C3	2.5595	1.5341		1.5333	2.5491	3.9057	4.9235	4.3857	3.5122	2.8291	2.8291	2.1609	2.1609	1.1005	1.1005	2.1687	2.1687	2.8081	2.8081	5.7224
C4	3.9310	2.5607	1.5333		1.5297	2.5409	3.7361	2.8652	4.7394	4.2571	4.2571	2.7836	2.7836	2.1654	2.1654	1.0971	1.0971	2.1834	2.1834	4.4138
C5	5.1086	3.9239	2.5491	1.5297		1.5133	2.3746	2.4342	6.0381	5.2714	5.2714	4.2083	4.2083	2.7770	2.7770	2.1547	2.1547	1.0985	1.0985	3.2025
C6	6.4313	5.1015	3.9057	2.5409	1.5133		1.3585	1.2112	7.2775	6.6511	6.6511	5.2195	5.2195	4.1910	4.1910	2.7644	2.7643	2.1227	2.1227	1.8770
O7	7.4830	6.2591	4.9235	3.7361	2.3746	1.3585		2.2519	8.4007	7.6127	7.6127	6.4371	6.4371	5.0504	5.0504	4.0208	4.0208	2.5934	2.5934	0.9758
O8	6.7609	5.3055	4.3857	2.8652	2.4342	1.2112	2.2519		7.4773	7.0821	7.0822	5.2695	5.2694	4.8111	4.8112	2.7917	2.7915	3.1218	3.1220	2.2743
H9	1.0959	2.1842	3.5122	4.7394	6.0381	7.2775	8.4007	7.4773		1.7704	1.7704	2.5046	2.5046	3.7899	3.7899	4.9052	4.9052	6.2382	6.2382	9.1430
H10	1.0970	2.1832	2.8291	4.2571	5.2714	6.6511	7.6127	7.0821	1.7704		1.7696	3.0835	2.5301	2.6054	3.1459	4.7898	4.4548	5.1905	5.4801	8.4398
H11	1.0970	2.1832	2.8291	4.2571	5.2714	6.6511	7.6127	7.0822	1.7704	1.7696		2.5301	3.0835	3.1459	2.6054	4.4548	4.7898	5.4801	5.1905	8.4398
H12	2.1631	1.0991	2.1609	2.7836	4.2083	5.2195	6.4371	5.2695	2.5046	3.0835	2.5301		1.7556	3.0677	2.5152	2.5696	3.1105	4.7664	4.4332	7.0760
H13	2.1631	1.0991	2.1609	2.7836	4.2083	5.2195	6.4371	5.2694	2.5046	2.5301	3.0835	1.7556		2.5152	3.0677	3.1105	2.5696	4.4331	4.7664	7.0759
H14	2.7833	2.1623	1.1005	2.1654	2.7770	4.1910	5.0504	4.8111	3.7899	2.6054	3.1459	3.0677	2.5152		1.7569	3.0751	2.5261	2.5851	3.1227	5.9007
H15	2.7833	2.1623	1.1005	2.1654	2.7770	4.1910	5.0504	4.8112	3.7899	3.1459	2.6054	2.5152	3.0677	1.7569		2.5261	3.0751	3.1227	2.5851	5.9008
H16	4.2269	2.7971	2.1687	1.0971	2.1547	2.7644	4.0208	2.7917	4.9052	4.7898	4.4548	2.5696	3.1105	3.0751	2.5261		1.7500	3.0787	2.5342	4.5683
H17	4.2269	2.7971	2.1687	1.0971	2.1547	2.7643	4.0208	2.7915	4.9052	4.4548	4.7898	3.1105	2.5696	2.5261	3.0751	1.7500		2.5342	3.0787	4.5682
H18	5.2587	4.2418	2.8081	2.1834	1.0985	2.1227	2.5934	3.1218	6.2382	5.1905	5.4801	4.7664	4.4331	2.5851	3.1227	3.0787	2.5342		1.7464	3.4784
H19	5.2587	4.2419	2.8081	2.1834	1.0985	2.1227	2.5934	3.1220	6.2382	5.4801	5.1905	4.4332	4.7664	3.1227	2.5851	2.5342	3.0787	1.7464		3.4785
H20	8.2712	6.9725	5.7224	4.4138	3.2025	1.8770	0.9758	2.2743	9.1430	8.4398	8.4398	7.0760	7.0759	5.9007	5.9008	4.5683	4.5682	3.4784	3.4785

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	113.191	C1	C2	H12	109.507
C1	C2	H13	109.508	C2	C1	H9	111.363
C2	C1	H10	111.216	C2	C1	H11	111.216
C2	C3	C4	113.197	C2	C3	H14	109.216
C2	C3	H15	109.217	C3	C2	H12	109.187
C3	C2	H13	109.187	C3	C4	C5	112.655
C3	C4	H16	109.963	C3	C4	H17	109.963
C4	C3	H14	109.512	C4	C3	H15	109.512
C4	C5	C6	113.227	C4	C5	H18	111.295
C4	C5	H19	111.295	C5	C4	H16	109.114
C5	C4	H17	109.114	C5	C6	O7	111.442
C5	C6	O8	126.257	C6	C5	H18	107.666
C6	C5	H19	107.666	C6	O7	H20	105.881
O7	C6	O8	122.300	H9	C1	H10	107.671
H9	C1	H11	107.671	H10	C1	H11	107.515
H12	C2	H13	106.007	H14	C3	H15	105.929
H16	C4	H17	105.795	H18	C5	H19	105.287

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.442
2	C	-0.248
3	C	-0.251
4	C	-0.249
5	C	-0.355
6	C	0.576
7	O	-0.571
8	O	-0.462
9	H	0.144
10	H	0.142
11	H	0.142
12	H	0.134
13	H	0.134
14	H	0.127
15	H	0.127
16	H	0.149
17	H	0.149
18	H	0.174
19	H	0.174
20	H	0.407

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

	x	y	z	Total
	0.230	-1.355	0.000	1.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.422	2.652	-0.000
y	2.652	-54.551	0.001
z	-0.000	0.001	-48.566

Traceless
	x	y	z
x	6.137	2.652	-0.000
y	2.652	-7.557	0.001
z	-0.000	0.001	1.420

Polar
3z²-r²	2.840
x²-y²	9.130
xy	2.652
xz	-0.000
yz	0.001

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

	x	y	z
x	12.791	0.049	0.000
y	0.049	9.831	-0.000
z	0.000	-0.000	8.136

<r²> (average value of r²) Å²

<r²>	513.473
(<r²>)^1/2	22.660

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)