CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-385.131026
Energy at 298.15K	-385.144894
HF Energy	-383.948139
Nuclear repulsion energy	369.856936

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3536	64.40
2	A	3177	2982	33.34
3	A	3172	2977	54.53
4	A	3160	2966	32.27
5	A	3137	2945	2.05
6	A	3129	2937	18.23
7	A	3111	2920	29.26
8	A	3104	2914	4.54
9	A	3101	2911	2.14
10	A	3095	2905	27.66
11	A	3088	2898	27.30
12	A	3071	2883	12.76
13	A	1925	1806	255.60
14	A	1574	1478	6.95
15	A	1563	1467	2.96
16	A	1560	1464	7.08
17	A	1554	1458	0.82
18	A	1552	1457	0.54
19	A	1530	1437	15.30
20	A	1496	1404	62.44
21	A	1477	1386	2.75
22	A	1465	1375	16.55
23	A	1414	1327	25.95
24	A	1374	1290	0.83
25	A	1367	1283	0.06
26	A	1359	1276	3.34
27	A	1333	1252	0.03
28	A	1303	1223	36.01
29	A	1274	1195	0.03
30	A	1217	1143	226.21
31	A	1177	1105	1.44
32	A	1168	1096	30.43
33	A	1116	1048	3.67
34	A	1105	1037	3.81
35	A	1063	998	10.39
36	A	1009	947	0.46
37	A	953	895	3.74
38	A	907	851	1.14
39	A	886	832	5.98
40	A	789	741	3.47
41	A	748	702	9.74
42	A	678	636	110.10
43	A	654	614	34.33
44	A	534	501	23.07
45	A	521	489	23.72
46	A	416	390	1.16
47	A	314	294	2.02
48	A	256	240	0.00
49	A	232	218	2.07
50	A	140	131	0.01
51	A	115	108	0.13
52	A	100	94	0.82
53	A	59	55	0.08
54	A	41	38	0.24

Unscaled Zero Point Vibrational Energy (zpe) 39714.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 37275.8 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 MP3/6-31G*

A	B	C
0.24693	0.02170	0.02032

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.063	-0.220	0.000
C2	2.728	0.524	-0.000
C3	1.524	-0.419	0.000
C4	0.188	0.324	-0.000
C5	-1.002	-0.631	0.000
C6	-2.329	0.084	-0.000
O7	-3.365	-0.789	0.000
O8	-2.492	1.281	-0.000
H9	4.907	0.477	-0.000
H10	4.154	-0.859	0.885
H11	4.154	-0.860	-0.885
H12	2.671	1.180	-0.878
H13	2.671	1.181	0.878
H14	1.579	-1.076	0.879
H15	1.579	-1.077	-0.879
H16	0.124	0.981	-0.876
H17	0.124	0.981	0.875
H18	-0.981	-1.294	0.874
H19	-0.981	-1.294	-0.874
H20	-4.175	-0.247	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		1.5285	2.5471	3.9136	5.0816	6.3993	7.4502	6.7250	1.0945	1.0954	1.0954	2.1610	2.1610	2.7708	2.7708	4.2098	4.2098	5.2309	5.2309	8.2380
C2	1.5285		1.5295	2.5483	3.9046	5.0762	6.2332	5.2749	2.1798	2.1751	2.1751	1.0977	1.0977	2.1576	2.1576	2.7847	2.7847	4.2223	4.2224	6.9459
C3	2.5471	1.5295		1.5290	2.5345	3.8854	4.9031	4.3609	3.5000	2.8100	2.8100	2.1551	2.1551	1.0992	1.0992	2.1641	2.1641	2.7937	2.7938	5.7012
C4	3.9136	2.5483	1.5290		1.5255	2.5280	3.7232	2.8454	4.7222	4.2330	4.2330	2.7698	2.7698	2.1612	2.1612	1.0961	1.0961	2.1793	2.1793	4.3997
C5	5.0816	3.9046	2.5345	1.5255		1.5074	2.3688	2.4241	6.0120	5.2364	5.2364	4.1884	4.1884	2.7624	2.7624	2.1523	2.1523	1.0973	1.0973	3.1962
C6	6.3993	5.0762	3.8854	2.5280	1.5074		1.3547	1.2080	7.2470	6.6109	6.6109	5.1937	5.1937	4.1702	4.1702	2.7550	2.7549	2.1164	2.1164	1.8753
O7	7.4502	6.2332	4.9031	3.7232	2.3688	1.3547		2.2461	8.3688	7.5717	7.5717	6.4099	6.4099	5.0300	5.0300	4.0094	4.0094	2.5891	2.5891	0.9741
O8	6.7250	5.2749	4.3609	2.8454	2.4241	1.2080	2.2461		7.4432	7.0384	7.0384	5.2385	5.2384	4.7858	4.7859	2.7756	2.7754	3.1107	3.1109	2.2726
H9	1.0945	2.1798	3.5000	4.7222	6.0120	7.2470	8.3688	7.4432		1.7705	1.7705	2.5035	2.5035	3.7766	3.7766	4.8886	4.8886	6.2107	6.2107	9.1110
H10	1.0954	2.1751	2.8100	4.2330	5.2364	6.6109	7.5717	7.0384	1.7705		1.7696	3.0770	2.5220	2.5844	3.1289	4.7670	4.4301	5.1537	5.4456	8.3983
H11	1.0954	2.1751	2.8100	4.2330	5.2364	6.6109	7.5717	7.0384	1.7705	1.7696		2.5220	3.0770	3.1289	2.5844	4.4301	4.7670	5.4456	5.1537	8.3983
H12	2.1610	1.0977	2.1551	2.7698	4.1884	5.1937	6.4099	5.2385	2.5035	3.0770	2.5220		1.7561	3.0617	2.5074	2.5546	3.0985	4.7468	4.4116	7.0481
H13	2.1610	1.0977	2.1551	2.7698	4.1884	5.1937	6.4099	5.2384	2.5035	2.5220	3.0770	1.7561		2.5074	3.0617	3.0985	2.5546	4.4116	4.7468	7.0481
H14	2.7708	2.1576	1.0992	2.1612	2.7624	4.1702	5.0300	4.7858	3.7766	2.5844	3.1289	3.0617	2.5074		1.7577	3.0702	2.5196	2.5693	3.1103	5.8793
H15	2.7708	2.1576	1.0992	2.1612	2.7624	4.1702	5.0300	4.7859	3.7766	3.1289	2.5844	2.5074	3.0617	1.7577		2.5196	3.0702	3.1103	2.5693	5.8794
H16	4.2098	2.7847	2.1641	1.0961	2.1523	2.7550	4.0094	2.7756	4.8886	4.7670	4.4301	2.5546	3.0985	3.0702	2.5196		1.7510	3.0754	2.5292	4.5560
H17	4.2098	2.7847	2.1641	1.0961	2.1523	2.7549	4.0094	2.7754	4.8886	4.4301	4.7670	3.0985	2.5546	2.5196	3.0702	1.7510		2.5292	3.0754	4.5559
H18	5.2309	4.2223	2.7937	2.1793	1.0973	2.1164	2.5891	3.1107	6.2107	5.1537	5.4456	4.7468	4.4116	2.5693	3.1103	3.0754	2.5292		1.7481	3.4727
H19	5.2309	4.2224	2.7938	2.1793	1.0973	2.1164	2.5891	3.1109	6.2107	5.4456	5.1537	4.4116	4.7468	3.1103	2.5693	2.5292	3.0754	1.7481		3.4728
H20	8.2380	6.9459	5.7012	4.3997	3.1962	1.8753	0.9741	2.2726	9.1110	8.3983	8.3983	7.0481	7.0481	5.8793	5.8794	4.5560	4.5559	3.4727	3.4728

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	112.805	C1	C2	H12	109.659
C1	C2	H13	109.659	C2	C1	H9	111.340
C2	C1	H10	110.904	C2	C1	H11	110.904
C2	C3	C4	112.862	C2	C3	H14	109.239
C2	C3	H15	109.239	C3	C2	H12	109.131
C3	C2	H13	109.131	C3	C4	C5	112.149
C3	C4	H16	109.967	C3	C4	H17	109.967
C4	C3	H14	109.554	C4	C3	H15	109.554
C4	C5	C6	112.923	C4	C5	H18	111.330
C4	C5	H19	111.331	C5	C4	H16	109.271
C5	C4	H17	109.271	C5	C6	O7	111.600
C5	C6	O8	126.076	C6	C5	H18	107.643
C6	C5	H19	107.643	C6	O7	H20	106.114
O7	C6	O8	122.324	H9	C1	H10	107.897
H9	C1	H11	107.897	H10	C1	H11	107.748
H12	C2	H13	106.241	H14	C3	H15	106.172
H16	C4	H17	106.025	H18	C5	H19	105.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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