CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-386.259309
Energy at 298.15K	-386.272821
HF Energy	-386.259309
Nuclear repulsion energy	368.642591

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3606	39.43
2	A	3042	2995	44.93
3	A	3036	2989	104.42
4	A	3031	2984	10.52
5	A	3005	2959	1.09
6	A	2994	2948	18.25
7	A	2990	2944	45.88
8	A	2978	2933	3.66
9	A	2971	2926	48.74
10	A	2969	2923	4.61
11	A	2962	2917	32.06
12	A	2945	2900	14.34
13	A	1758	1731	265.60
14	A	1483	1460	7.72
15	A	1472	1450	2.11
16	A	1470	1448	6.49
17	A	1461	1438	0.56
18	A	1456	1433	0.27
19	A	1427	1405	15.05
20	A	1385	1364	4.22
21	A	1379	1358	21.71
22	A	1370	1349	3.08
23	A	1332	1311	32.04
24	A	1315	1295	0.66
25	A	1312	1292	0.13
26	A	1280	1261	3.20
27	A	1273	1254	0.03
28	A	1242	1223	2.97
29	A	1205	1187	0.07
30	A	1123	1106	83.30
31	A	1115	1098	0.56
32	A	1081	1065	192.92
33	A	1046	1030	2.06
34	A	1037	1021	33.96
35	A	994	979	21.92
36	A	961	946	0.19
37	A	898	885	2.15
38	A	843	830	2.06
39	A	841	828	3.93
40	A	751	740	2.12
41	A	717	706	7.82
42	A	634	625	70.20
43	A	616	607	18.13
44	A	507	499	24.51
45	A	499	491	21.54
46	A	400	394	0.92
47	A	299	294	1.59
48	A	235	232	0.01
49	A	223	219	1.92
50	A	133	131	0.02
51	A	108	106	0.13
52	A	93	92	0.92
53	A	51	50	0.14
54	A	17	17	0.32

Unscaled Zero Point Vibrational Energy (zpe) 37713.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 37136.0 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 B97D3/aug-cc-pVTZ

A	B	C
0.24508	0.02151	0.02014

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.077	-0.227	0.000
C2	2.742	0.522	-0.000
C3	1.530	-0.413	0.000
C4	0.195	0.333	-0.000
C5	-1.001	-0.615	0.000
C6	-2.339	0.089	0.000
O7	-3.371	-0.811	-0.000
O8	-2.523	1.285	-0.000
H9	4.925	0.466	-0.000
H10	4.168	-0.868	0.884
H11	4.168	-0.868	-0.884
H12	2.689	1.180	-0.878
H13	2.689	1.180	0.877
H14	1.582	-1.072	0.878
H15	1.582	-1.073	-0.878
H16	0.135	0.991	-0.875
H17	0.135	0.991	0.875
H18	-0.978	-1.281	0.872
H19	-0.978	-1.282	-0.872
H20	-4.188	-0.285	-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		1.5298	2.5533	3.9222	5.0925	6.4232	7.4701	6.7709	1.0949	1.0963	1.0963	2.1623	2.1623	2.7765	2.7765	4.2173	4.2173	5.2362	5.2362	8.2644
C2	1.5298		1.5308	2.5548	3.9123	5.0998	6.2567	5.3209	2.1831	2.1789	2.1789	1.0981	1.0981	2.1586	2.1586	2.7901	2.7901	4.2251	4.2251	6.9768
C3	2.5533	1.5308		1.5298	2.5393	3.9013	4.9168	4.3946	3.5065	2.8196	2.8196	2.1561	2.1561	1.0995	1.0995	2.1638	2.1638	2.7935	2.7935	5.7191
C4	3.9222	2.5548	1.5298		1.5261	2.5453	3.7444	2.8798	4.7321	4.2446	4.2446	2.7761	2.7761	2.1616	2.1616	1.0960	1.0960	2.1777	2.1777	4.4255
C5	5.0925	3.9123	2.5393	1.5261		1.5115	2.3776	2.4345	6.0236	5.2507	5.2507	4.1960	4.1959	2.7664	2.7664	2.1528	2.1528	1.0978	1.0978	3.2035
C6	6.4232	5.0998	3.9013	2.5453	1.5115		1.3690	1.2105	7.2735	6.6364	6.6364	5.2189	5.2189	4.1825	4.1825	2.7747	2.7747	2.1191	2.1191	1.8860
O7	7.4701	6.2567	4.9168	3.7444	2.3776	1.3690		2.2609	8.3931	7.5909	7.5908	6.4381	6.4381	5.0367	5.0366	4.0374	4.0376	2.5900	2.5898	0.9720
O8	6.7709	5.3209	4.3946	2.8798	2.4345	1.2105	2.2609		7.4932	7.0851	7.0851	5.2864	5.2864	4.8150	4.8150	2.8139	2.8139	3.1203	3.1203	2.2876
H9	1.0949	2.1831	3.5065	4.7321	6.0236	7.2735	8.3931	7.4932		1.7701	1.7701	2.5061	2.5061	3.7830	3.7830	4.8974	4.8974	6.2170	6.2170	9.1432
H10	1.0963	2.1789	2.8196	4.2446	5.2507	6.6364	7.5909	7.0851	1.7701		1.7685	3.0803	2.5269	2.5944	3.1363	4.7770	4.4414	5.1626	5.4531	8.4229
H11	1.0963	2.1789	2.8196	4.2446	5.2507	6.6364	7.5908	7.0851	1.7701	1.7685		2.5269	3.0803	3.1363	2.5944	4.4414	4.7770	5.4531	5.1626	8.4228
H12	2.1623	1.0981	2.1561	2.7761	4.1960	5.2189	6.4381	5.2864	2.5061	3.0803	2.5269		1.7548	3.0627	2.5098	2.5608	3.1028	4.7498	4.4160	7.0850
H13	2.1623	1.0981	2.1561	2.7761	4.1959	5.2189	6.4381	5.2864	2.5061	2.5269	3.0803	1.7548		2.5098	3.0627	3.1028	2.5608	4.4160	4.7498	7.0851
H14	2.7765	2.1586	1.0995	2.1616	2.7664	4.1825	5.0367	4.8150	3.7830	2.5944	3.1363	3.0627	2.5098		1.7559	3.0700	2.5205	2.5682	3.1076	5.8891
H15	2.7765	2.1586	1.0995	2.1616	2.7664	4.1825	5.0366	4.8150	3.7830	3.1363	2.5944	2.5098	3.0627	1.7559		2.5205	3.0700	3.1076	2.5682	5.8889
H16	4.2173	2.7901	2.1638	1.0960	2.1528	2.7747	4.0374	2.8139	4.8974	4.7770	4.4414	2.5608	3.1028	3.0700	2.5205		1.7495	3.0745	2.5302	4.5908
H17	4.2173	2.7901	2.1638	1.0960	2.1528	2.7747	4.0376	2.8139	4.8974	4.4414	4.7770	3.1028	2.5608	2.5205	3.0700	1.7495		2.5302	3.0745	4.5909
H18	5.2362	4.2251	2.7935	2.1777	1.0978	2.1191	2.5900	3.1203	6.2170	5.1626	5.4531	4.7498	4.4160	2.5682	3.1076	3.0745	2.5302		1.7437	3.4725
H19	5.2362	4.2251	2.7935	2.1777	1.0978	2.1191	2.5898	3.1203	6.2170	5.4531	5.1626	4.4160	4.7498	3.1076	2.5682	2.5302	3.0745	1.7437		3.4723
H20	8.2644	6.9768	5.7191	4.4255	3.2035	1.8860	0.9720	2.2876	9.1432	8.4229	8.4228	7.0850	7.0851	5.8891	5.8889	4.5908	4.5909	3.4725	3.4723

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	113.076	C1	C2	H12	109.636
C1	C2	H13	109.636	C2	C1	H9	111.478
C2	C1	H10	111.060	C2	C1	H11	111.060
C2	C3	C4	113.183	C2	C3	H14	109.206
C2	C3	H15	109.206	C3	C2	H12	109.094
C3	C2	H13	109.094	C3	C4	C5	112.393
C3	C4	H16	109.889	C3	C4	H17	109.889
C4	C3	H14	109.511	C4	C3	H15	109.511
C4	C5	C6	113.843	C4	C5	H18	111.135
C4	C5	H19	111.135	C5	C4	H16	109.277
C5	C4	H17	109.277	C5	C6	O7	111.167
C5	C6	O8	126.509	C6	C5	H18	107.553
C6	C5	H19	107.555	C6	O7	H20	106.104
O7	C6	O8	122.324	H9	C1	H10	107.765
H9	C1	H11	107.765	H10	C1	H11	107.535
H12	C2	H13	106.062	H14	C3	H15	105.970
H16	C4	H17	105.905	H18	C5	H19	105.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.627
2	C	-0.113
3	C	0.013
4	C	0.065
5	C	0.009
6	C	0.485
7	O	-0.373
8	O	-0.731
9	H	0.096
10	H	0.139
11	H	0.139
12	H	0.083
13	H	0.083
14	H	0.121
15	H	0.121
16	H	0.070
17	H	0.070
18	H	0.082
19	H	0.082
20	H	0.189

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

	x	y	z	Total
	0.519	-1.425	0.000	1.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.746	3.229	0.000
y	3.229	-55.751	0.001
z	0.000	0.001	-49.406

Traceless
	x	y	z
x	4.832	3.229	0.000
y	3.229	-7.175	0.001
z	0.000	0.001	2.342

Polar
3z²-r²	4.685
x²-y²	8.005
xy	3.229
xz	0.000
yz	0.001

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

	x	y	z
x	16.291	0.002	0.000
y	0.002	12.379	-0.000
z	0.000	-0.000	10.191

<r²> (average value of r²) Å²

<r²>	513.817
(<r²>)^1/2	22.668

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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