CCCBDB calculation results Page

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.191503
Nuclear repulsion energy	239.077888

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2790	2964	22.75
2	A'	2755	2927	84.49
3	A'	2744	2915	11.67
4	A'	2736	2907	21.87
5	A'	2733	2903	6.28
6	A'	2696	2865	41.72
7	A'	2548	2707	326.90
8	A'	1837	1951	442.35
9	A'	1344	1428	52.93
10	A'	1329	1412	108.28
11	A'	1323	1406	14.57
12	A'	1316	1398	101.30
13	A'	1292	1372	58.64
14	A'	1281	1361	59.34
15	A'	1280	1360	125.36
16	A'	1271	1350	6.91
17	A'	1262	1341	19.57
18	A'	1249	1327	39.03
19	A'	1223	1300	76.46
20	A'	1190	1264	14.20
21	A'	1166	1239	5.65
22	A'	1149	1221	44.29
23	A'	1131	1201	2.00
24	A'	1093	1162	136.67
25	A'	992	1054	0.13
26	A'	954	1013	30.95
27	A'	579	615	29.54
28	A'	471	500	18.10
29	A'	405	430	1.08
30	A'	299	318	2.01
31	A'	222	236	2.37
32	A'	101	107	1.28
33	A"	2703	2871	108.76
34	A"	2686	2853	81.45
35	A"	2670	2836	34.95
36	A"	2659	2825	20.08
37	A"	2649	2814	19.80
38	A"	1262	1341	35.90
39	A"	1193	1267	0.04
40	A"	1189	1263	2.68
41	A"	1163	1235	1.16
42	A"	1131	1202	0.57
43	A"	1078	1145	21.08
44	A"	974	1035	0.63
45	A"	877	932	40.04
46	A"	794	844	3.00
47	A"	747	794	77.82
48	A"	579	615	131.98
49	A"	488	518	30.50
50	A"	157	167	0.01
51	A"	89	95	0.19
52	A"	74	78	0.32
53	A"	38	40	0.42
54	A"	9i	9i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34974.6 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 37157.0 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 PM6

A	B	C
0.24158	0.02175	0.02033

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

Geometric Data calculated at PM6

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.601	1.896	0.000
C2	2.072	1.855	0.000
C3	1.536	0.413	0.000
C4	0.000	0.380	0.000
C5	-0.527	-1.059	0.000
C6	-2.044	-1.102	0.000
O7	-2.492	-2.404	0.000
O8	-2.820	-0.174	0.000
H9	3.966	2.928	0.000
H10	4.017	1.399	0.883
H11	4.017	1.399	-0.883
H12	1.686	2.399	-0.883
H13	1.686	2.399	0.883
H14	1.926	-0.129	0.883
H15	1.926	-0.129	-0.883
H16	-0.395	0.921	-0.881
H17	-0.395	0.921	0.881
H18	-0.153	-1.619	0.882
H19	-0.153	-1.619	-0.882
H20	-3.458	-2.545	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		1.5293	2.5416	3.9064	5.0761	6.3912	7.4572	6.7454	1.0948	1.0958	1.0958	2.1673	2.1673	2.7714	2.7714	4.2061	4.2061	5.2171	5.2171	8.3397
C2	1.5293		1.5384	2.5431	3.9046	5.0679	6.2426	5.2955	2.1766	2.1845	2.1845	1.1064	1.1064	2.1762	2.1762	2.7811	2.7811	4.2185	4.2185	7.0672
C3	2.5416	1.5384		1.5367	2.5345	3.8878	4.9157	4.3953	3.4966	2.8117	2.8117	2.1785	2.1785	1.1066	1.1066	2.1831	2.1831	2.7856	2.7856	5.8050
C4	3.9064	2.5431	1.5367		1.5329	2.5249	3.7367	2.8735	4.7134	4.2372	4.2372	2.7744	2.7744	2.1792	2.1792	1.1070	1.1070	2.1906	2.1906	4.5298
C5	5.0761	3.9046	2.5345	1.5329		1.5181	2.3814	2.4578	6.0066	5.2410	5.2410	4.1994	4.1994	2.7682	2.7682	2.1717	2.1717	1.1097	1.1097	3.2867
C6	6.3912	5.0679	3.8878	2.5249	1.5181		1.3772	1.2090	7.2357	6.6160	6.6160	5.1912	5.1912	4.1823	4.1823	2.7547	2.7547	2.1504	2.1504	2.0208
O7	7.4572	6.2426	4.9157	3.7367	2.3814	1.3772		2.2539	8.3745	7.5902	7.5902	6.4268	6.4268	5.0478	5.0478	4.0288	4.0288	2.6207	2.6207	0.9764
O8	6.7454	5.2955	4.3953	2.8735	2.4578	1.2090	2.2539		7.4606	7.0705	7.0705	5.2631	5.2631	4.8275	4.8275	2.8025	2.8025	3.1590	3.1590	2.4558
H9	1.0948	2.1766	3.4966	4.7134	6.0066	7.2357	8.3745	7.4606		1.7665	1.7665	2.5012	2.5012	3.7789	3.7789	4.8806	4.8806	6.1978	6.1978	9.2234
H10	1.0958	2.1845	2.8117	4.2372	5.2410	6.6160	7.5902	7.0705	1.7665		1.7668	3.0907	2.5360	2.5892	3.1343	4.7758	4.4378	5.1472	5.4416	8.4981
H11	1.0958	2.1845	2.8117	4.2372	5.2410	6.6160	7.5902	7.0705	1.7665	1.7668		2.5360	3.0907	3.1343	2.5892	4.4378	4.7758	5.4416	5.1472	8.4981
H12	2.1673	1.1064	2.1785	2.7744	4.1994	5.1912	6.4268	5.2631	2.5012	3.0907	2.5360		1.7665	3.0925	2.5386	2.5524	3.1030	4.7581	4.4186	7.1895
H13	2.1673	1.1064	2.1785	2.7744	4.1994	5.1912	6.4268	5.2631	2.5012	2.5360	3.0907	1.7665		2.5386	3.0925	3.1030	2.5524	4.4186	4.7581	7.1895
H14	2.7714	2.1762	1.1066	2.1792	2.7682	4.1823	5.0478	4.8275	3.7789	2.5892	3.1343	3.0925	2.5386		1.7657	3.0989	2.5477	2.5580	3.1078	5.9677
H15	2.7714	2.1762	1.1066	2.1792	2.7682	4.1823	5.0478	4.8275	3.7789	3.1343	2.5892	2.5386	3.0925	1.7657		2.5477	3.0989	3.1078	2.5580	5.9677
H16	4.2061	2.7811	2.1831	1.1070	2.1717	2.7547	4.0288	2.8025	4.8806	4.7758	4.4378	2.5524	3.1030	3.0989	2.5477		1.7627	3.1018	2.5519	4.7092
H17	4.2061	2.7811	2.1831	1.1070	2.1717	2.7547	4.0288	2.8025	4.8806	4.4378	4.7758	3.1030	2.5524	2.5477	3.0989	1.7627		2.5519	3.1018	4.7092
H18	5.2171	4.2185	2.7856	2.1906	1.1097	2.1504	2.6207	3.1590	6.1978	5.1472	5.4416	4.7581	4.4186	2.5580	3.1078	3.1018	2.5519		1.7640	3.5445
H19	5.2171	4.2185	2.7856	2.1906	1.1097	2.1504	2.6207	3.1590	6.1978	5.4416	5.1472	4.4186	4.7581	3.1078	2.5580	2.5519	3.1018	1.7640		3.5445
H20	8.3397	7.0672	5.8050	4.5298	3.2867	2.0208	0.9764	2.4558	9.2234	8.4981	8.4981	7.1895	7.1895	5.9677	5.9677	4.7092	4.7092	3.5445	3.5445

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	111.891	C1	C2	H12	109.588
C1	C2	H13	109.588	C2	C1	H9	111.010
C2	C1	H10	111.583	C2	C1	H11	111.583
C2	C3	C4	111.583	C2	C3	H14	109.639
C2	C3	H15	109.639	C3	C2	H12	109.832
C3	C2	H13	109.832	C3	C4	C5	111.315
C3	C4	H16	110.272	C3	C4	H17	110.272
C4	C3	H14	109.992	C4	C3	H15	109.992
C4	C5	C6	111.696	C4	C5	H18	110.973
C4	C5	H19	110.973	C5	C4	H16	109.645
C5	C4	H17	109.645	C5	C6	O7	110.579
C5	C6	O8	128.290	C6	C5	H18	108.843
C6	C5	H19	108.843	C6	O7	H20	117.303
O7	C6	O8	121.131	H9	C1	H10	107.498
H9	C1	H11	107.498	H10	C1	H11	107.455
H12	C2	H13	105.933	H14	C3	H15	105.834
H16	C4	H17	105.530	H18	C5	H19	105.281

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.219
3	C	-0.269
4	C	-0.232
5	C	-0.389
6	C	0.647
7	O	-0.549
8	O	-0.508
9	H	0.147
10	H	0.148
11	H	0.148
12	H	0.129
13	H	0.129
14	H	0.135
15	H	0.135
16	H	0.147
17	H	0.147
18	H	0.189
19	H	0.189
20	H	0.340

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

	x	y	z	Total
	1.978	-0.786	0.000	2.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.697	0.291	0.000
y	0.291	8.512	0.000
z	0.000	0.000	4.828

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

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: PM6

States and conformations

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