CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-385.997804
Energy at 298.15K	-386.011337
HF Energy	-385.997804
Nuclear repulsion energy	368.360254

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3595	37.54
2	A	3034	3013	35.14
3	A	3025	3004	59.44
4	A	3013	2992	31.79
5	A	2989	2968	4.02
6	A	2981	2960	13.17
7	A	2974	2953	39.42
8	A	2962	2942	3.28
9	A	2961	2940	39.00
10	A	2954	2934	4.63
11	A	2950	2929	26.67
12	A	2931	2911	13.01
13	A	1761	1749	235.94
14	A	1461	1450	8.89
15	A	1450	1440	2.89
16	A	1447	1437	7.39
17	A	1438	1428	0.53
18	A	1432	1422	0.35
19	A	1405	1395	15.59
20	A	1365	1356	31.87
21	A	1359	1350	17.32
22	A	1349	1339	2.53
23	A	1314	1305	26.74
24	A	1291	1282	0.60
25	A	1284	1275	0.15
26	A	1264	1256	0.06
27	A	1249	1241	0.06
28	A	1218	1209	11.42
29	A	1184	1176	0.04
30	A	1119	1112	107.39
31	A	1095	1088	0.74
32	A	1080	1073	136.93
33	A	1050	1043	9.94
34	A	1041	1034	13.67
35	A	998	991	18.37
36	A	943	936	0.15
37	A	893	887	5.46
38	A	847	841	3.05
39	A	826	821	4.90
40	A	741	736	2.28
41	A	710	705	10.58
42	A	645	640	68.31
43	A	612	607	21.74
44	A	507	503	22.32
45	A	491	488	21.42
46	A	390	388	0.86
47	A	297	295	1.53
48	A	237	235	0.01
49	A	217	215	1.95
50	A	135	134	0.02
51	A	120	119	0.15
52	A	93	93	0.95
53	A	57	57	0.03
54	A	40	40	0.35

Unscaled Zero Point Vibrational Energy (zpe) 37422.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 37164.7 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 PBEPBE/cc-pVTZ

A	B	C
0.24458	0.02151	0.02014

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.078	-0.221	0.000
C2	2.741	0.521	-0.000
C3	1.531	-0.416	0.000
C4	0.192	0.324	-0.000
C5	-1.005	-0.623	0.000
C6	-2.338	0.087	-0.000
O7	-3.375	-0.805	0.000
O8	-2.514	1.289	-0.000
H9	4.927	0.477	-0.000
H10	4.176	-0.864	0.887
H11	4.176	-0.865	-0.887
H12	2.685	1.183	-0.880
H13	2.685	1.184	0.880
H14	1.586	-1.079	0.881
H15	1.586	-1.080	-0.881
H16	0.129	0.987	-0.877
H17	0.129	0.987	0.877
H18	-0.985	-1.294	0.875
H19	-0.985	-1.294	-0.874
H20	-4.186	-0.258	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		1.5289	2.5547	3.9241	5.0984	6.4237	7.4754	6.7630	1.0989	1.1003	1.1003	2.1647	2.1647	2.7795	2.7795	4.2220	4.2220	5.2485	5.2485	8.2640
C2	1.5289		1.5306	2.5568	3.9163	5.0980	6.2577	5.3113	2.1864	2.1829	2.1829	1.1027	1.1027	2.1618	2.1618	2.7949	2.7949	4.2356	4.2356	6.9707
C3	2.5547	1.5306		1.5297	2.5437	3.9016	4.9206	4.3896	3.5117	2.8259	2.8259	2.1595	2.1595	1.1044	1.1044	2.1686	2.1686	2.8041	2.8041	5.7188
C4	3.9241	2.5568	1.5297		1.5258	2.5414	3.7409	2.8730	4.7376	4.2512	4.2512	2.7799	2.7799	2.1655	2.1655	1.1011	1.1011	2.1834	2.1834	4.4164
C5	5.0984	3.9163	2.5437	1.5258		1.5108	2.3770	2.4358	6.0326	5.2615	5.2615	4.2009	4.2009	2.7738	2.7738	2.1549	2.1549	1.1027	1.1027	3.2022
C6	6.4237	5.0980	3.9016	2.5414	1.5108		1.3670	1.2146	7.2759	6.6430	6.6430	5.2163	5.2163	4.1875	4.1875	2.7686	2.7686	2.1223	2.1223	1.8795
O7	7.4754	6.2577	4.9206	3.7409	2.3770	1.3670		2.2633	8.3999	7.6027	7.6027	6.4377	6.4377	5.0453	5.0453	4.0313	4.0313	2.5915	2.5914	0.9784
O8	6.7630	5.3113	4.3896	2.8730	2.4358	1.2146	2.2633		7.4855	7.0841	7.0841	5.2744	5.2743	4.8161	4.8162	2.8011	2.8009	3.1264	3.1265	2.2774
H9	1.0989	2.1864	3.5117	4.7376	6.0326	7.2759	8.3999	7.4855		1.7748	1.7748	2.5100	2.5100	3.7900	3.7900	4.9045	4.9045	6.2329	6.2329	9.1425
H10	1.1003	2.1829	2.8259	4.2512	5.2615	6.6430	7.6027	7.0841	1.7748		1.7739	3.0884	2.5330	2.5993	3.1435	4.7876	4.4508	5.1785	5.4700	8.4307
H11	1.1003	2.1829	2.8259	4.2512	5.2615	6.6430	7.6027	7.0841	1.7748	1.7739		2.5330	3.0884	3.1435	2.5993	4.4508	4.7876	5.4699	5.1785	8.4307
H12	2.1647	1.1027	2.1595	2.7799	4.2009	5.2163	6.4377	5.2744	2.5100	3.0884	2.5330		1.7600	3.0708	2.5158	2.5639	3.1082	4.7624	4.4274	7.0754
H13	2.1647	1.1027	2.1595	2.7799	4.2009	5.2163	6.4377	5.2743	2.5100	2.5330	3.0884	1.7600		2.5158	3.0708	3.1082	2.5639	4.4274	4.7624	7.0754
H14	2.7795	2.1618	1.1044	2.1655	2.7738	4.1875	5.0453	4.8161	3.7900	2.5993	3.1435	3.0708	2.5158		1.7617	3.0796	2.5286	2.5792	3.1200	5.8959
H15	2.7795	2.1618	1.1044	2.1655	2.7738	4.1875	5.0453	4.8162	3.7900	3.1435	2.5993	2.5158	3.0708	1.7617		2.5286	3.0796	3.1199	2.5792	5.8959
H16	4.2220	2.7949	2.1686	1.1011	2.1549	2.7686	4.0313	2.8011	4.9045	4.7876	4.4508	2.5639	3.1082	3.0796	2.5286		1.7541	3.0838	2.5379	4.5754
H17	4.2220	2.7949	2.1686	1.1011	2.1549	2.7686	4.0313	2.8009	4.9045	4.4508	4.7876	3.1082	2.5639	2.5286	3.0796	1.7541		2.5379	3.0838	4.5754
H18	5.2485	4.2356	2.8041	2.1834	1.1027	2.1223	2.5915	3.1264	6.2329	5.1785	5.4699	4.7624	4.4274	2.5792	3.1199	3.0838	2.5379		1.7493	3.4765
H19	5.2485	4.2356	2.8041	2.1834	1.1027	2.1223	2.5914	3.1265	6.2329	5.4700	5.1785	4.4274	4.7624	3.1200	2.5792	2.5379	3.0838	1.7493		3.4765
H20	8.2640	6.9707	5.7188	4.4164	3.2022	1.8795	0.9784	2.2774	9.1425	8.4307	8.4307	7.0754	7.0754	5.8959	5.8959	4.5754	4.5754	3.4765	3.4765

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	113.238	C1	C2	H12	109.625
C1	C2	H13	109.625	C2	C1	H9	111.565
C2	C1	H10	111.207	C2	C1	H11	111.207
C2	C3	C4	113.331	C2	C3	H14	109.186
C2	C3	H15	109.186	C3	C2	H12	109.105
C3	C2	H13	109.105	C3	C4	C5	112.712
C3	C4	H16	109.967	C3	C4	H17	109.968
C4	C3	H14	109.532	C4	C3	H15	109.532
C4	C5	C6	113.630	C4	C5	H18	111.322
C4	C5	H19	111.322	C5	C4	H16	109.172
C5	C4	H17	109.172	C5	C6	O7	111.272
C5	C6	O8	126.344	C6	C5	H18	107.564
C6	C5	H19	107.565	C6	O7	H20	105.315
O7	C6	O8	122.384	H9	C1	H10	107.614
H9	C1	H11	107.614	H10	C1	H11	107.433
H12	C2	H13	105.878	H14	C3	H15	105.797
H16	C4	H17	105.598	H18	C5	H19	104.972

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.295
2	C	-0.145
3	C	-0.133
4	C	-0.130
5	C	-0.204
6	C	0.236
7	O	-0.230
8	O	-0.271
9	H	0.097
10	H	0.089
11	H	0.089
12	H	0.080
13	H	0.080
14	H	0.070
15	H	0.070
16	H	0.088
17	H	0.088
18	H	0.108
19	H	0.108
20	H	0.202

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

	x	y	z	Total
	0.334	-1.383	0.000	1.423
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.852	3.013	-0.001
y	3.013	-55.362	0.001
z	-0.001	0.001	-49.435

Traceless
	x	y	z
x	5.547	3.013	-0.001
y	3.013	-7.219	0.001
z	-0.001	0.001	1.672

Polar
3z²-r²	3.344
x²-y²	8.510
xy	3.013
xz	-0.001
yz	0.001

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

	x	y	z
x	15.635	0.040	0.000
y	0.040	11.587	-0.000
z	0.000	-0.000	9.586

<r²> (average value of r²) Å²

<r²>	513.734
(<r²>)^1/2	22.666

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

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