CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-384.055116
Energy at 298.15K	-384.069344
HF Energy	-384.055116
Nuclear repulsion energy	371.832829

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4121	3744	118.11
2	A	3228	2933	110.15
3	A	3218	2924	66.51
4	A	3215	2921	64.10
5	A	3202	2909	0.00
6	A	3183	2892	51.30
7	A	3179	2888	17.19
8	A	3178	2887	1.63
9	A	3155	2867	4.85
10	A	3155	2866	24.45
11	A	3150	2862	60.95
12	A	3137	2850	17.83
13	A	2010	1826	382.95
14	A	1631	1481	7.32
15	A	1621	1472	4.28
16	A	1615	1467	6.48
17	A	1610	1463	0.64
18	A	1608	1461	0.38
19	A	1586	1441	21.23
20	A	1570	1427	55.15
21	A	1543	1402	6.17
22	A	1532	1392	15.79
23	A	1481	1345	40.90
24	A	1442	1310	0.97
25	A	1439	1307	0.03
26	A	1426	1296	0.38
27	A	1398	1270	0.07
28	A	1374	1248	32.16
29	A	1329	1207	0.25
30	A	1283	1166	293.42
31	A	1238	1125	2.82
32	A	1216	1105	21.27
33	A	1133	1029	1.11
34	A	1125	1023	6.54
35	A	1084	985	5.09
36	A	1051	955	1.41
37	A	983	893	2.85
38	A	934	848	1.21
39	A	925	840	8.67
40	A	824	748	6.00
41	A	782	710	7.50
42	A	699	635	43.96
43	A	696	632	103.26
44	A	560	508	36.08
45	A	547	497	21.02
46	A	433	394	1.54
47	A	324	295	1.55
48	A	264	240	0.00
49	A	242	220	2.54
50	A	148	134	0.05
51	A	123	112	0.14
52	A	105	95	1.05
53	A	64	58	0.08
54	A	47	42	0.50

Unscaled Zero Point Vibrational Energy (zpe) 41079.4 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 37320.6 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 HF/6-311G**

A	B	C
0.25354	0.02170	0.02036

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.065	-0.222	0.000
C2	2.730	0.521	-0.000
C3	1.522	-0.415	0.000
C4	0.188	0.329	-0.000
C5	-1.006	-0.620	0.000
C6	-2.336	0.086	-0.000
O7	-3.349	-0.778	0.000
O8	-2.505	1.256	-0.000
H9	4.901	0.472	-0.000
H10	4.161	-0.855	0.878
H11	4.161	-0.856	-0.878
H12	2.679	1.172	-0.871
H13	2.679	1.172	0.871
H14	1.575	-1.067	0.872
H15	1.575	-1.067	-0.872
H16	0.127	0.979	-0.869
H17	0.127	0.979	0.868
H18	-0.991	-1.275	0.867
H19	-0.991	-1.275	-0.867
H20	-4.157	-0.287	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		1.5275	2.5503	3.9166	5.0865	6.4083	7.4349	6.7341	1.0860	1.0871	1.0871	2.1499	2.1499	2.7709	2.7709	4.2077	4.2077	5.2372	5.2372	8.2224
C2	1.5275		1.5287	2.5502	3.9065	5.0849	6.2166	5.2866	2.1706	2.1712	2.1712	1.0884	1.0884	2.1492	2.1492	2.7823	2.7823	4.2225	4.2225	6.9347
C3	2.5503	1.5287		1.5284	2.5362	3.8904	4.8846	4.3601	3.4930	2.8159	2.8159	2.1487	2.1487	1.0898	1.0898	2.1551	2.1551	2.7943	2.7943	5.6807
C4	3.9166	2.5502	1.5284		1.5245	2.5350	3.7056	2.8473	4.7152	4.2387	4.2387	2.7708	2.7708	2.1527	2.1527	1.0862	1.0862	2.1714	2.1714	4.3879
C5	5.0865	3.9065	2.5362	1.5245		1.5054	2.3485	2.4010	6.0063	5.2464	5.2464	4.1890	4.1890	2.7602	2.7601	2.1430	2.1430	1.0872	1.0872	3.1688
C6	6.4083	5.0849	3.8904	2.5350	1.5054		1.3311	1.1823	7.2466	6.6234	6.6234	5.2047	5.2047	4.1689	4.1689	2.7600	2.7600	2.1004	2.1004	1.8589
O7	7.4349	6.2166	4.8846	3.7056	2.3485	1.3311		2.2018	8.3436	7.5617	7.5618	6.3952	6.3952	5.0084	5.0084	3.9903	3.9902	2.5609	2.5609	0.9456
O8	6.7341	5.2866	4.3601	2.8473	2.4010	1.1823	2.2018		7.4467	7.0475	7.0476	5.2574	5.2574	4.7747	4.7748	2.7853	2.7852	3.0738	3.0739	2.2603
H9	1.0860	2.1706	3.4930	4.7152	6.0063	7.2466	8.3436	7.4467		1.7552	1.7552	2.4864	2.4864	3.7672	3.7672	4.8782	4.8782	6.2062	6.2062	9.0893
H10	1.0871	2.1712	2.8159	4.2387	5.2464	6.6234	7.5617	7.0475	1.7552		1.7557	3.0605	2.5118	2.5954	3.1300	4.7635	4.4319	5.1695	5.4561	8.3838
H11	1.0871	2.1712	2.8159	4.2387	5.2464	6.6234	7.5618	7.0476	1.7552	1.7557		2.5118	3.0605	3.1300	2.5954	4.4319	4.7635	5.4561	5.1695	8.3839
H12	2.1499	1.0884	2.1487	2.7708	4.1890	5.2047	6.3952	5.2574	2.4864	3.0605	2.5118		1.7417	3.0449	2.4969	2.5595	3.0945	4.7414	4.4114	7.0442
H13	2.1499	1.0884	2.1487	2.7708	4.1890	5.2047	6.3952	5.2574	2.4864	2.5118	3.0605	1.7417		2.4969	3.0449	3.0945	2.5595	4.4114	4.7415	7.0442
H14	2.7709	2.1492	1.0898	2.1527	2.7602	4.1689	5.0084	4.7747	3.7672	2.5954	3.1300	3.0449	2.4969		1.7435	3.0512	2.5064	2.5742	3.1065	5.8498
H15	2.7709	2.1492	1.0898	2.1527	2.7601	4.1689	5.0084	4.7748	3.7672	3.1300	2.5954	2.4969	3.0449	1.7435		2.5064	3.0512	3.1065	2.5742	5.8498
H16	4.2077	2.7823	2.1551	1.0862	2.1430	2.7600	3.9903	2.7853	4.8782	4.7635	4.4319	2.5595	3.0945	3.0512	2.5064		1.7367	3.0567	2.5161	4.5507
H17	4.2077	2.7823	2.1551	1.0862	2.1430	2.7600	3.9902	2.7852	4.8782	4.4319	4.7635	3.0945	2.5595	2.5064	3.0512	1.7367		2.5161	3.0567	4.5507
H18	5.2372	4.2225	2.7943	2.1714	1.0872	2.1004	2.5609	3.0738	6.2062	5.1695	5.4561	4.7414	4.4114	2.5742	3.1065	3.0567	2.5161		1.7346	3.4280
H19	5.2372	4.2225	2.7943	2.1714	1.0872	2.1004	2.5609	3.0739	6.2062	5.4561	5.1695	4.4114	4.7415	3.1065	2.5742	2.5161	3.0567	1.7346		3.4281
H20	8.2224	6.9347	5.6807	4.3879	3.1688	1.8589	0.9456	2.2603	9.0893	8.3838	8.3839	7.0442	7.0442	5.8498	5.8498	4.5507	4.5507	3.4280	3.4281

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	113.116	C1	C2	H12	109.389
C1	C2	H13	109.389	C2	C1	H9	111.178
C2	C1	H10	111.159	C2	C1	H11	111.159
C2	C3	C4	113.063	C2	C3	H14	109.176
C2	C3	H15	109.176	C3	C2	H12	109.217
C3	C2	H13	109.217	C3	C4	C5	112.353
C3	C4	H16	109.878	C3	C4	H17	109.878
C4	C3	H14	109.474	C4	C3	H15	109.474
C4	C5	C6	113.572	C4	C5	H18	111.390
C4	C5	H19	111.391	C5	C4	H16	109.192
C5	C4	H17	109.192	C5	C6	O7	111.625
C5	C6	O8	126.160	C6	C5	H18	107.114
C6	C5	H19	107.114	C6	O7	H20	108.275
O7	C6	O8	122.215	H9	C1	H10	107.738
H9	C1	H11	107.737	H10	C1	H11	107.700
H12	C2	H13	106.284	H14	C3	H15	106.249
H16	C4	H17	106.152	H18	C5	H19	105.830

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.232
2	C	-0.195
3	C	-0.184
4	C	-0.160
5	C	-0.256
6	C	0.536
7	O	-0.423
8	O	-0.448
9	H	0.093
10	H	0.085
11	H	0.085
12	H	0.090
13	H	0.090
14	H	0.087
15	H	0.087
16	H	0.106
17	H	0.106
18	H	0.132
19	H	0.132
20	H	0.269

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

	x	y	z	Total
	0.351	-1.563	0.000	1.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.730	3.303	-0.000
y	3.303	-56.077	0.001
z	-0.000	0.001	-49.030

Traceless
	x	y	z
x	5.824	3.303	-0.000
y	3.303	-8.197	0.001
z	-0.000	0.001	2.373

Polar
3z²-r²	4.746
x²-y²	9.347
xy	3.303
xz	-0.000
yz	0.001

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

	x	y	z
x	12.248	0.003	0.000
y	0.003	9.917	-0.000
z	0.000	-0.000	8.334

<r²> (average value of r²) Å²

<r²>	508.540
(<r²>)^1/2	22.551

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

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