CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-386.330542
Energy at 298.15K
HF Energy	-386.330542
Nuclear repulsion energy	370.557561

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3679	69.30
2	A	3125	2989	39.98
3	A	3116	2980	83.09
4	A	3109	2974	25.12
5	A	3087	2953	2.29
6	A	3076	2942	17.41
7	A	3062	2928	39.72
8	A	3054	2921	2.03
9	A	3050	2917	5.90
10	A	3043	2911	36.63
11	A	3038	2906	33.56
12	A	3020	2888	17.92
13	A	1871	1789	284.96
14	A	1507	1442	10.79
15	A	1505	1440	8.86
16	A	1498	1433	4.63
17	A	1489	1424	0.54
18	A	1487	1422	0.42
19	A	1462	1398	19.22
20	A	1449	1386	64.23
21	A	1423	1361	4.11
22	A	1417	1355	13.82
23	A	1373	1314	27.70
24	A	1345	1286	0.83
25	A	1338	1280	0.05
26	A	1323	1266	0.14
27	A	1302	1245	0.07
28	A	1272	1217	30.03
29	A	1230	1176	0.05
30	A	1186	1134	232.35
31	A	1144	1094	1.33
32	A	1139	1090	34.75
33	A	1088	1041	3.68
34	A	1081	1034	6.42
35	A	1036	991	9.81
36	A	984	941	0.50
37	A	931	891	6.17
38	A	884	846	2.76
39	A	864	826	7.41
40	A	768	734	5.34
41	A	728	696	11.94
42	A	667	638	86.31
43	A	649	621	31.41
44	A	526	503	25.39
45	A	517	495	21.96
46	A	413	395	1.04
47	A	310	296	1.61
48	A	234	224	0.02
49	A	227	217	2.17
50	A	131	125	0.05
51	A	97	93	0.98
52	A	97	92	0.06
53	A	56	53	0.03
54	A	52i	50i	0.44

Unscaled Zero Point Vibrational Energy (zpe) 38810.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 37122.1 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/6-311G**

A	B	C
0.24872	0.02172	0.02035

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.066	-0.220	0.000
C2	2.732	0.523	-0.000
C3	1.526	-0.415	-0.000
C4	0.191	0.325	-0.000
C5	-1.002	-0.623	-0.000
C6	-2.331	0.082	-0.001
O7	-3.363	-0.787	0.001
O8	-2.508	1.270	0.000
H9	4.910	0.474	0.000
H10	4.158	-0.859	0.884
H11	4.159	-0.860	-0.883
H12	2.677	1.179	-0.877
H13	2.677	1.179	0.876
H14	1.580	-1.072	0.878
H15	1.581	-1.073	-0.877
H16	0.129	0.981	-0.874
H17	0.129	0.982	0.873
H18	-0.983	-1.285	0.872
H19	-0.982	-1.286	-0.873
H20	-4.166	-0.253	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		1.5266	2.5473	3.9135	5.0839	6.4044	7.4503	6.7407	1.0928	1.0942	1.0942	2.1575	2.1576	2.7703	2.7703	4.2081	4.2081	5.2329	5.2329	8.2326
C2	1.5266		1.5277	2.5493	3.9061	5.0828	6.2342	5.2933	2.1783	2.1735	2.1735	1.0961	1.0961	2.1544	2.1544	2.7842	2.7842	4.2226	4.2226	6.9424
C3	2.5473	1.5277		1.5269	2.5366	3.8893	4.9030	4.3719	3.4987	2.8120	2.8120	2.1521	2.1521	1.0978	1.0978	2.1600	2.1600	2.7950	2.7951	5.6950
C4	3.9135	2.5493	1.5269		1.5239	2.5337	3.7235	2.8593	4.7217	4.2341	4.2340	2.7707	2.7707	2.1575	2.1575	1.0943	1.0943	2.1753	2.1753	4.3955
C5	5.0839	3.9061	2.5366	1.5239		1.5050	2.3665	2.4195	6.0129	5.2408	5.2408	4.1889	4.1890	2.7640	2.7639	2.1488	2.1488	1.0954	1.0954	3.1862
C6	6.4044	5.0828	3.8893	2.5337	1.5050		1.3491	1.2013	7.2520	6.6170	6.6170	5.2010	5.2010	4.1718	4.1718	2.7612	2.7613	2.1097	2.1095	1.8657
O7	7.4503	6.2342	4.9030	3.7235	2.3665	1.3491		2.2283	8.3684	7.5730	7.5734	6.4118	6.4113	5.0281	5.0286	4.0108	4.0101	2.5829	2.5839	0.9651
O8	6.7407	5.2933	4.3719	2.8593	2.4195	1.2013	2.2283		7.4606	7.0537	7.0540	5.2592	5.2587	4.7927	4.7932	2.7931	2.7923	3.1012	3.1019	2.2523
H9	1.0928	2.1783	3.4987	4.7217	6.0129	7.2520	8.3684	7.4606		1.7670	1.7670	2.5006	2.5006	3.7747	3.7747	4.8868	4.8868	6.2112	6.2112	9.1057
H10	1.0942	2.1735	2.8120	4.2341	5.2408	6.6170	7.5730	7.0537	1.7670		1.7666	3.0734	2.5198	2.5870	3.1293	4.7659	4.4302	5.1587	5.4493	8.3934
H11	1.0942	2.1735	2.8120	4.2340	5.2408	6.6170	7.5734	7.0540	1.7670	1.7666		2.5198	3.0734	3.1293	2.5870	4.4302	4.7659	5.4492	5.1587	8.3940
H12	2.1575	1.0961	2.1521	2.7707	4.1889	5.2010	6.4118	5.2592	2.5006	3.0734	2.5198		1.7527	3.0570	2.5039	2.5555	3.0972	4.7455	4.4116	7.0466
H13	2.1576	1.0961	2.1521	2.7707	4.1890	5.2010	6.4113	5.2587	2.5006	2.5198	3.0734	1.7527		2.5040	3.0570	3.0972	2.5555	4.4116	4.7456	7.0459
H14	2.7703	2.1544	1.0978	2.1575	2.7640	4.1718	5.0281	4.7927	3.7747	2.5870	3.1293	3.0570	2.5040		1.7549	3.0646	2.5151	2.5717	3.1106	5.8705
H15	2.7703	2.1544	1.0978	2.1575	2.7639	4.1718	5.0286	4.7932	3.7747	3.1293	2.5870	2.5039	3.0570	1.7549		2.5151	3.0646	3.1105	2.5717	5.8713
H16	4.2081	2.7842	2.1600	1.0943	2.1488	2.7612	4.0108	2.7931	4.8868	4.7659	4.4302	2.5555	3.0972	3.0646	2.5151		1.7472	3.0696	2.5247	4.5545
H17	4.2081	2.7842	2.1600	1.0943	2.1488	2.7613	4.0101	2.7923	4.8868	4.4302	4.7659	3.0972	2.5555	2.5151	3.0646	1.7472		2.5247	3.0697	4.5534
H18	5.2329	4.2226	2.7950	2.1753	1.0954	2.1097	2.5829	3.1012	6.2112	5.1587	5.4492	4.7455	4.4116	2.5717	3.1105	3.0696	2.5247		1.7448	3.4582
H19	5.2329	4.2226	2.7951	2.1753	1.0954	2.1095	2.5839	3.1019	6.2112	5.4493	5.1587	4.4116	4.7456	3.1106	2.5717	2.5247	3.0697	1.7448		3.4596
H20	8.2326	6.9424	5.6950	4.3955	3.1862	1.8657	0.9651	2.2523	9.1057	8.3934	8.3940	7.0466	7.0459	5.8705	5.8713	4.5545	4.5534	3.4582	3.4596

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	113.024	C1	C2	H12	109.608
C1	C2	H13	109.609	C2	C1	H9	111.454
C2	C1	H10	110.985	C2	C1	H11	110.985
C2	C3	C4	113.144	C2	C3	H14	109.184
C2	C3	H15	109.184	C3	C2	H12	109.102
C3	C2	H13	109.102	C3	C4	C5	112.501
C3	C4	H16	109.884	C3	C4	H17	109.884
C4	C3	H14	109.484	C4	C3	H15	109.484
C4	C5	C6	113.547	C4	C5	H18	111.251
C4	C5	H19	111.253	C5	C4	H16	109.212
C5	C4	H17	109.213	C5	C6	O7	111.910
C5	C6	O8	126.407	C6	C5	H18	107.398
C6	C5	H19	107.389	C6	O7	H20	106.262
O7	C6	O8	121.683	H9	C1	H10	107.795
H9	C1	H11	107.796	H10	C1	H11	107.661
H12	C2	H13	106.163	H14	C3	H15	106.119
H16	C4	H17	105.930	H18	C5	H19	105.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.249
3	C	-0.235
4	C	-0.224
5	C	-0.302
6	C	0.362
7	O	-0.338
8	O	-0.340
9	H	0.119
10	H	0.112
11	H	0.112
12	H	0.118
13	H	0.118
14	H	0.112
15	H	0.112
16	H	0.132
17	H	0.132
18	H	0.156
19	H	0.156
20	H	0.260

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

	x	y	z	Total
	0.235	-1.417	0.000	1.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.721	2.936	0.000
y	2.936	-55.218	0.001
z	0.000	0.001	-48.862

Traceless
	x	y	z
x	6.319	2.936	0.000
y	2.936	-7.926	0.001
z	0.000	0.001	1.608

Polar
3z²-r²	3.215
x²-y²	9.497
xy	2.936
xz	0.000
yz	0.001

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

	x	y	z
x	13.367	0.047	0.000
y	0.047	10.534	-0.000
z	0.000	-0.000	8.731

<r²> (average value of r²) Å²

<r²>	508.429
(<r²>)^1/2	22.548

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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