CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-386.223005
Energy at 298.15K
HF Energy	-386.223005
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3588	60.49
2	A	3151	2989	37.99
3	A	3140	2979	70.21
4	A	3132	2970	31.38
5	A	3109	2949	1.30
6	A	3099	2939	20.35
7	A	3082	2923	36.45
8	A	3072	2914	6.09
9	A	3072	2914	2.98
10	A	3066	2908	33.98
11	A	3058	2900	32.63
12	A	3039	2883	17.06
13	A	1891	1793	264.11
14	A	1537	1458	6.70
15	A	1537	1458	7.89
16	A	1528	1449	3.59
17	A	1519	1440	0.46
18	A	1516	1437	1.10
19	A	1493	1416	18.13
20	A	1469	1394	61.07
21	A	1449	1375	3.01
22	A	1442	1368	13.46
23	A	1394	1322	30.63
24	A	1361	1291	0.88
25	A	1352	1283	0.08
26	A	1342	1273	0.38
27	A	1318	1250	0.07
28	A	1287	1221	22.01
29	A	1246	1182	0.03
30	A	1202	1140	239.65
31	A	1156	1097	1.44
32	A	1150	1091	22.25
33	A	1094	1038	2.85
34	A	1088	1032	5.05
35	A	1044	990	9.21
36	A	994	943	0.55
37	A	938	890	6.09
38	A	889	844	2.80
39	A	871	826	7.74
40	A	773	733	6.01
41	A	732	694	13.81
42	A	681	645	96.11
43	A	645	612	32.22
44	A	527	499	21.43
45	A	516	490	23.26
46	A	413	392	1.18
47	A	311	295	1.79
48	A	238	226	0.04
49	A	228	216	2.15
50	A	132	125	0.03
51	A	98	93	0.96
52	A	98	93	0.05
53	A	55	52	0.04
54	A	52i	49i	0.38

Unscaled Zero Point Vibrational Energy (zpe) 39150.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 37134.5 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 wB97X-D/6-31G*

A	B	C
0.24736	0.02168	0.02031

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.070	-0.219	0.000
C2	2.734	0.524	-0.000
C3	1.528	-0.417	-0.000
C4	0.190	0.323	-0.000
C5	-1.003	-0.628	-0.001
C6	-2.333	0.082	-0.001
O7	-3.367	-0.788	0.001
O8	-2.508	1.276	0.000
H9	4.915	0.478	0.000
H10	4.163	-0.859	0.885
H11	4.163	-0.859	-0.884
H12	2.679	1.181	-0.878
H13	2.679	1.182	0.878
H14	1.583	-1.075	0.879
H15	1.583	-1.076	-0.878
H16	0.127	0.980	-0.876
H17	0.127	0.981	0.874
H18	-0.981	-1.292	0.873
H19	-0.981	-1.292	-0.874
H20	-4.174	-0.247	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		1.5282	2.5495	3.9174	5.0889	6.4101	7.4591	6.7457	1.0949	1.0961	1.0961	2.1601	2.1601	2.7732	2.7732	4.2130	4.2130	5.2367	5.2367	8.2437
C2	1.5282		1.5299	2.5521	3.9106	5.0869	6.2414	5.2961	2.1807	2.1766	2.1766	1.0980	1.0980	2.1581	2.1581	2.7878	2.7878	4.2265	4.2266	6.9511
C3	2.5495	1.5299		1.5290	2.5394	3.8933	4.9096	4.3768	3.5027	2.8146	2.8146	2.1563	2.1563	1.0996	1.0996	2.1636	2.1636	2.7970	2.7970	5.7044
C4	3.9174	2.5521	1.5290		1.5259	2.5349	3.7272	2.8615	4.7270	4.2386	4.2386	2.7751	2.7751	2.1609	2.1609	1.0962	1.0962	2.1780	2.1780	4.4010
C5	5.0889	3.9106	2.5394	1.5259		1.5082	2.3703	2.4275	6.0196	5.2460	5.2460	4.1952	4.1952	2.7672	2.7671	2.1519	2.1519	1.0974	1.0974	3.1941
C6	6.4101	5.0869	3.8933	2.5349	1.5082		1.3515	1.2069	7.2586	6.6235	6.6235	5.2059	5.2059	4.1771	4.1771	2.7617	2.7617	2.1166	2.1165	1.8697
O7	7.4591	6.2414	4.9096	3.7272	2.3703	1.3515		2.2358	8.3782	7.5825	7.5829	6.4197	6.4192	5.0357	5.0363	4.0137	4.0129	2.5905	2.5917	0.9713
O8	6.7457	5.2961	4.3768	2.8615	2.4275	1.2069	2.2358		7.4656	7.0600	7.0604	5.2620	5.2615	4.7996	4.8002	2.7929	2.7920	3.1126	3.1134	2.2567
H9	1.0949	2.1807	3.5027	4.7270	6.0196	7.2586	8.3782	7.4656		1.7704	1.7704	2.5028	2.5028	3.7795	3.7795	4.8927	4.8927	6.2169	6.2169	9.1172
H10	1.0961	2.1766	2.8146	4.2386	5.2460	6.6235	7.5825	7.0600	1.7704		1.7696	3.0779	2.5232	2.5893	3.1327	4.7719	4.4355	5.1620	5.4533	8.4058
H11	1.0961	2.1766	2.8146	4.2386	5.2460	6.6235	7.5829	7.0604	1.7704	1.7696		2.5232	3.0779	3.1327	2.5893	4.4355	4.7719	5.4532	5.1621	8.4064
H12	2.1601	1.0980	2.1563	2.7751	4.1952	5.2059	6.4197	5.2620	2.5028	3.0779	2.5232		1.7556	3.0629	2.5092	2.5597	3.1024	4.7517	4.4172	7.0552
H13	2.1601	1.0980	2.1563	2.7751	4.1952	5.2059	6.4192	5.2615	2.5028	2.5232	3.0779	1.7556		2.5092	3.0629	3.1024	2.5597	4.4172	4.7518	7.0545
H14	2.7732	2.1581	1.0996	2.1609	2.7672	4.1771	5.0357	4.7996	3.7795	2.5893	3.1327	3.0629	2.5092		1.7572	3.0698	2.5195	2.5727	3.1128	5.8817
H15	2.7732	2.1581	1.0996	2.1609	2.7671	4.1771	5.0363	4.8002	3.7795	3.1327	2.5893	2.5092	3.0629	1.7572		2.5195	3.0698	3.1127	2.5728	5.8826
H16	4.2130	2.7878	2.1636	1.0962	2.1519	2.7617	4.0137	2.7929	4.8927	4.7719	4.4355	2.5597	3.1024	3.0698	2.5195		1.7503	3.0741	2.5283	4.5580
H17	4.2130	2.7878	2.1636	1.0962	2.1519	2.7617	4.0129	2.7920	4.8927	4.4355	4.7719	3.1024	2.5597	2.5195	3.0698	1.7503		2.5283	3.0742	4.5568
H18	5.2367	4.2265	2.7970	2.1780	1.0974	2.1166	2.5905	3.1126	6.2169	5.1620	5.4532	4.7517	4.4172	2.5727	3.1127	3.0741	2.5283		1.7472	3.4708
H19	5.2367	4.2266	2.7970	2.1780	1.0974	2.1165	2.5917	3.1134	6.2169	5.4533	5.1621	4.4172	4.7518	3.1128	2.5728	2.5283	3.0742	1.7472		3.4723
H20	8.2437	6.9511	5.7044	4.4010	3.1941	1.8697	0.9713	2.2567	9.1172	8.4058	8.4064	7.0552	7.0545	5.8817	5.8826	4.5580	4.5568	3.4708	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	112.956	C1	C2	H12	109.581
C1	C2	H13	109.581	C2	C1	H9	111.406
C2	C1	H10	110.999	C2	C1	H11	110.999
C2	C3	C4	113.093	C2	C3	H14	109.220
C2	C3	H15	109.220	C3	C2	H12	109.170
C3	C2	H13	109.170	C3	C4	C5	112.461
C3	C4	H16	109.908	C3	C4	H17	109.908
C4	C3	H14	109.498	C4	C3	H15	109.498
C4	C5	C6	113.329	C4	C5	H18	111.202
C4	C5	H19	111.205	C5	C4	H16	109.206
C5	C4	H17	109.208	C5	C6	O7	111.848
C5	C6	O8	126.419	C6	C5	H18	107.602
C6	C5	H19	107.593	C6	O7	H20	106.053
O7	C6	O8	121.733	H9	C1	H10	107.812
H9	C1	H11	107.813	H10	C1	H11	107.648
H12	C2	H13	106.155	H14	C3	H15	106.070
H16	C4	H17	105.937	H18	C5	H19	105.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.495
2	C	-0.295
3	C	-0.293
4	C	-0.295
5	C	-0.409
6	C	0.595
7	O	-0.591
8	O	-0.472
9	H	0.166
10	H	0.160
11	H	0.160
12	H	0.155
13	H	0.155
14	H	0.147
15	H	0.147
16	H	0.172
17	H	0.172
18	H	0.197
19	H	0.197
20	H	0.427

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

	x	y	z	Total
	0.211	-1.402	0.000	1.418
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.879	2.765	0.000
y	2.765	-54.372	0.001
z	0.000	0.001	-48.274

Traceless
	x	y	z
x	6.444	2.765	0.000
y	2.765	-7.796	0.001
z	0.000	0.001	1.351

Polar
3z²-r²	2.703
x²-y²	9.493
xy	2.765
xz	0.000
yz	0.001

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

	x	y	z
x	12.351	0.057	0.000
y	0.057	9.802	-0.000
z	0.000	-0.000	8.176

<r²> (average value of r²) Å²

<r²>	508.840
(<r²>)^1/2	22.557

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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