CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-386.507841
Energy at 298.15K	-386.521563
HF Energy	-386.507841
Nuclear repulsion energy	369.687797

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3614	61.50
2	A	3090	2974	39.66
3	A	3084	2968	89.18
4	A	3078	2963	13.14
5	A	3053	2939	1.59
6	A	3042	2929	15.53
7	A	3040	2927	39.69
8	A	3029	2916	2.56
9	A	3024	2911	39.29
10	A	3017	2904	4.35
11	A	3014	2901	27.72
12	A	2997	2885	12.85
13	A	1813	1745	277.92
14	A	1516	1459	9.34
15	A	1504	1448	2.35
16	A	1501	1445	7.08
17	A	1493	1437	0.65
18	A	1489	1433	0.32
19	A	1462	1407	15.18
20	A	1420	1367	18.06
21	A	1415	1362	21.42
22	A	1403	1351	4.18
23	A	1365	1313	33.54
24	A	1339	1289	0.65
25	A	1334	1284	0.17
26	A	1312	1263	2.95
27	A	1297	1249	0.05
28	A	1270	1222	7.00
29	A	1231	1185	0.09
30	A	1155	1112	164.73
31	A	1141	1099	0.97
32	A	1119	1077	129.62
33	A	1066	1026	2.22
34	A	1058	1018	15.99
35	A	1015	977	13.19
36	A	980	943	0.35
37	A	918	883	3.13
38	A	866	834	2.20
39	A	859	827	4.97
40	A	769	740	2.71
41	A	735	707	8.57
42	A	654	630	79.15
43	A	635	611	24.38
44	A	524	504	25.51
45	A	508	489	20.86
46	A	405	390	1.03
47	A	304	293	1.47
48	A	242	233	0.01
49	A	225	217	2.07
50	A	139	133	0.03
51	A	118	114	0.14
52	A	97	94	1.00
53	A	59	57	0.11
54	A	40	39	0.40

Unscaled Zero Point Vibrational Energy (zpe) 38508.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 37068.4 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/Def2TZVPP

A	B	C
0.24810	0.02156	0.02021

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.082	-0.222	0.000
C2	2.746	0.520	-0.000
C3	1.533	-0.412	-0.000
C4	0.194	0.327	-0.000
C5	-1.005	-0.618	-0.000
C6	-2.341	0.083	-0.001
O7	-3.376	-0.794	0.001
O8	-2.525	1.274	0.000
H9	4.926	0.470	0.000
H10	4.178	-0.860	0.881
H11	4.178	-0.860	-0.880
H12	2.693	1.176	-0.874
H13	2.693	1.177	0.874
H14	1.587	-1.070	0.875
H15	1.587	-1.070	-0.874
H16	0.134	0.983	-0.872
H17	0.133	0.983	0.870
H18	-0.985	-1.281	0.869
H19	-0.985	-1.281	-0.870
H20	-4.192	-0.270	0.002

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		1.5285	2.5561	3.9265	5.1025	6.4304	7.4802	6.7741	1.0910	1.0921	1.0921	2.1564	2.1564	2.7771	2.7771	4.2195	4.2195	5.2494	5.2495	8.2740
C2	1.5285		1.5300	2.5591	3.9198	5.1057	6.2616	5.3243	2.1803	2.1755	2.1755	1.0941	1.0941	2.1538	2.1538	2.7926	2.7926	4.2335	4.2335	6.9826
C3	2.5561	1.5300		1.5297	2.5465	3.9057	4.9241	4.3943	3.5054	2.8234	2.8234	2.1525	2.1525	1.0957	1.0957	2.1600	2.1600	2.8022	2.8023	5.7267
C4	3.9265	2.5591	1.5297		1.5267	2.5469	3.7423	2.8790	4.7337	4.2494	4.2494	2.7799	2.7799	2.1579	2.1579	1.0920	1.0920	2.1754	2.1755	4.4264
C5	5.1025	3.9198	2.5465	1.5267		1.5086	2.3776	2.4263	6.0296	5.2630	5.2630	4.2019	4.2019	2.7725	2.7724	2.1487	2.1487	1.0936	1.0936	3.2056
C6	6.4304	5.1057	3.9057	2.5469	1.5086		1.3569	1.2048	7.2770	6.6456	6.6456	5.2247	5.2247	4.1859	4.1858	2.7732	2.7733	2.1105	2.1104	1.8841
O7	7.4802	6.2616	4.9241	3.7423	2.3776	1.3569		2.2365	8.3975	7.6054	7.6058	6.4406	6.4402	5.0465	5.0471	4.0295	4.0287	2.5895	2.5906	0.9695
O8	6.7741	5.3243	4.3943	2.8790	2.4263	1.2048	2.2365		7.4937	7.0891	7.0894	5.2912	5.2908	4.8125	4.8130	2.8126	2.8117	3.1063	3.1071	2.2721
H9	1.0910	2.1803	3.5054	4.7337	6.0296	7.2770	8.3975	7.4937		1.7619	1.7619	2.4998	2.4998	3.7797	3.7797	4.8978	4.8978	6.2258	6.2259	9.1474
H10	1.0921	2.1755	2.8234	4.2494	5.2630	6.6456	7.6054	7.0891	1.7619		1.7617	3.0715	2.5210	2.5999	3.1371	4.7777	4.4450	5.1805	5.4682	8.4364
H11	1.0921	2.1755	2.8234	4.2494	5.2630	6.6456	7.6058	7.0894	1.7619	1.7617		2.5210	3.0715	3.1371	2.5999	4.4450	4.7777	5.4681	5.1805	8.4370
H12	2.1564	1.0941	2.1525	2.7799	4.2019	5.2247	6.4406	5.2912	2.4998	3.0715	2.5210		1.7475	3.0543	2.5044	2.5667	3.1035	4.7545	4.4235	7.0892
H13	2.1564	1.0941	2.1525	2.7799	4.2019	5.2247	6.4402	5.2908	2.4998	2.5210	3.0715	1.7475		2.5044	3.0543	3.1035	2.5667	4.4235	4.7546	7.0885
H14	2.7771	2.1538	1.0957	2.1579	2.7725	4.1859	5.0465	4.8125	3.7797	2.5999	3.1371	3.0543	2.5044		1.7493	3.0619	2.5156	2.5806	3.1146	5.8982
H15	2.7771	2.1538	1.0957	2.1579	2.7724	4.1858	5.0471	4.8130	3.7797	3.1371	2.5999	2.5044	3.0543	1.7493		2.5156	3.0619	3.1146	2.5806	5.8991
H16	4.2195	2.7926	2.1600	1.0920	2.1487	2.7732	4.0295	2.8126	4.8978	4.7777	4.4450	2.5667	3.1035	3.0619	2.5156		1.7418	3.0668	2.5253	4.5870
H17	4.2195	2.7926	2.1600	1.0920	2.1487	2.7733	4.0287	2.8117	4.8978	4.4450	4.7777	3.1035	2.5667	2.5156	3.0619	1.7418		2.5253	3.0668	4.5859
H18	5.2494	4.2335	2.8022	2.1754	1.0936	2.1105	2.5895	3.1063	6.2258	5.1805	5.4681	4.7545	4.4235	2.5806	3.1146	3.0668	2.5253		1.7386	3.4718
H19	5.2495	4.2335	2.8023	2.1755	1.0936	2.1104	2.5906	3.1071	6.2259	5.4682	5.1805	4.4235	4.7546	3.1146	2.5806	2.5253	3.0668	1.7386		3.4732
H20	8.2740	6.9826	5.7267	4.4264	3.2056	1.8841	0.9695	2.2721	9.1474	8.4364	8.4370	7.0892	7.0885	5.8982	5.8991	4.5870	4.5859	3.4718	3.4732

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	113.385	C1	C2	H12	109.505
C1	C2	H13	109.505	C2	C1	H9	111.591
C2	C1	H10	111.138	C2	C1	H11	111.138
C2	C3	C4	113.523	C2	C3	H14	109.105
C2	C3	H15	109.105	C3	C2	H12	109.096
C3	C2	H13	109.096	C3	C4	C5	112.854
C3	C4	H16	109.830	C3	C4	H17	109.830
C4	C3	H14	109.448	C4	C3	H15	109.448
C4	C5	C6	114.090	C4	C5	H18	111.170
C4	C5	H19	111.173	C5	C4	H16	109.145
C5	C4	H17	109.146	C5	C6	O7	112.035
C5	C6	O8	126.451	C6	C5	H18	107.320
C6	C5	H19	107.311	C6	O7	H20	106.989
O7	C6	O8	121.514	H9	C1	H10	107.625
H9	C1	H11	107.625	H10	C1	H11	107.529
H12	C2	H13	105.987	H14	C3	H15	105.930
H16	C4	H17	105.789	H18	C5	H19	105.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	-0.080
3	C	-0.086
4	C	-0.067
5	C	-0.155
6	C	0.281
7	O	-0.274
8	O	-0.307
9	H	0.084
10	H	0.073
11	H	0.073
12	H	0.055
13	H	0.055
14	H	0.049
15	H	0.049
16	H	0.064
17	H	0.064
18	H	0.090
19	H	0.090
20	H	0.205

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

	x	y	z	Total
	0.432	-1.468	0.000	1.530
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.324	3.262	-0.000
y	3.262	-55.902	0.001
z	-0.000	0.001	-49.462

Traceless
	x	y	z
x	5.358	3.262	-0.000
y	3.262	-7.510	0.001
z	-0.000	0.001	2.151

Polar
3z²-r²	4.302
x²-y²	8.579
xy	3.262
xz	-0.000
yz	0.001

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

	x	y	z
x	14.938	0.021	0.000
y	0.021	11.419	-0.000
z	0.000	-0.000	9.519

<r²> (average value of r²) Å²

<r²>	512.244
(<r²>)^1/2	22.633

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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