CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-382.491142
Energy at 298.15K	-382.505180
HF Energy	-381.813439
Nuclear repulsion energy	368.413623

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3458	33.40
2	A	3216	2996	60.77
3	A	3208	2988	27.28
4	A	3206	2987	34.46
5	A	3192	2974	1.04
6	A	3177	2960	5.07
7	A	3168	2951	21.64
8	A	3161	2945	4.58
9	A	3155	2939	2.45
10	A	3143	2928	18.60
11	A	3140	2925	29.64
12	A	3128	2914	7.85
13	A	1886	1757	193.75
14	A	1636	1524	8.39
15	A	1631	1520	7.65
16	A	1626	1515	4.22
17	A	1616	1506	0.75
18	A	1612	1502	0.61
19	A	1590	1481	19.35
20	A	1531	1426	4.71
21	A	1492	1390	37.20
22	A	1480	1379	2.17
23	A	1456	1356	38.34
24	A	1432	1334	0.75
25	A	1426	1328	0.06
26	A	1412	1316	3.39
27	A	1388	1293	0.13
28	A	1360	1267	13.91
29	A	1321	1231	0.06
30	A	1230	1146	2.16
31	A	1203	1121	104.53
32	A	1168	1088	197.40
33	A	1093	1018	0.01
34	A	1079	1005	26.09
35	A	1061	988	0.51
36	A	1035	965	16.45
37	A	952	887	1.13
38	A	925	862	7.05
39	A	890	829	0.74
40	A	815	759	2.16
41	A	767	714	12.28
42	A	667	621	134.21
43	A	660	615	31.62
44	A	549	512	43.60
45	A	529	493	32.35
46	A	425	396	1.03
47	A	314	293	2.53
48	A	256	239	0.01
49	A	237	220	2.18
50	A	141	132	0.01
51	A	125	117	0.17
52	A	102	95	0.79
53	A	60	56	0.01
54	A	45	42	0.18

Unscaled Zero Point Vibrational Energy (zpe) 40414.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 37649.8 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 CID/3-21G

A	B	C
0.24317	0.02159	0.02020

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.080	-0.219	0.000
C2	2.732	0.534	-0.000
C3	1.529	-0.432	0.000
C4	0.181	0.315	-0.000
C5	-1.014	-0.650	0.000
C6	-2.325	0.094	-0.000
O7	-3.383	-0.783	0.000
O8	-2.478	1.299	-0.000
H9	4.918	0.479	-0.000
H10	4.162	-0.852	0.884
H11	4.162	-0.853	-0.884
H12	2.672	1.178	-0.879
H13	2.672	1.179	0.879
H14	1.588	-1.078	0.880
H15	1.588	-1.078	-0.880
H16	0.119	0.961	-0.876
H17	0.119	0.962	0.876
H18	-0.995	-1.299	0.877
H19	-0.995	-1.300	-0.876
H20	-4.227	-0.283	-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		1.5438	2.5601	3.9355	5.1123	6.4129	7.4849	6.7316	1.0901	1.0907	1.0907	2.1698	2.1698	2.7791	2.7791	4.2254	4.2254	5.2627	5.2627	8.3079
C2	1.5438		1.5430	2.5606	3.9286	5.0765	6.2558	5.2662	2.1863	2.1789	2.1789	1.0919	1.0919	2.1636	2.1636	2.7894	2.7894	4.2453	4.2453	7.0074
C3	2.5601	1.5430		1.5412	2.5522	3.8899	4.9250	4.3651	3.5091	2.8089	2.8089	2.1618	2.1618	1.0932	1.0932	2.1677	2.1677	2.8092	2.8092	5.7584
C4	3.9355	2.5606	1.5412		1.5356	2.5159	3.7296	2.8354	4.7396	4.2417	4.2417	2.7791	2.7791	2.1666	2.1666	1.0905	1.0905	2.1811	2.1811	4.4488
C5	5.1123	3.9286	2.5522	1.5356		1.5073	2.3733	2.4375	6.0381	5.2547	5.2547	4.2071	4.2071	2.7800	2.7800	2.1553	2.1553	1.0911	1.0911	3.2344
C6	6.4129	5.0765	3.8899	2.5159	1.5073		1.3741	1.2151	7.2532	6.6151	6.6151	5.1885	5.1885	4.1786	4.1786	2.7372	2.7372	2.1160	2.1160	1.9392
O7	7.4849	6.2558	4.9250	3.7296	2.3733	1.3741		2.2702	8.3966	7.5973	7.5973	6.4254	6.4255	5.0575	5.0575	4.0093	4.0093	2.5959	2.5959	0.9809
O8	6.7316	5.2662	4.3651	2.8354	2.4375	1.2151	2.2702		7.4412	7.0357	7.0357	5.2259	5.2259	4.7915	4.7915	2.7611	2.7611	3.1175	3.1175	2.3586
H9	1.0901	2.1863	3.5091	4.7396	6.0381	7.2532	8.3966	7.4412		1.7680	1.7680	2.5112	2.5112	3.7796	3.7796	4.9022	4.9022	6.2365	6.2365	9.1769
H10	1.0907	2.1789	2.8089	4.2417	5.2547	6.6151	7.5973	7.0357	1.7680		1.7676	3.0747	2.5190	2.5837	3.1285	4.7683	4.4317	5.1765	5.4676	8.4551
H11	1.0907	2.1789	2.8089	4.2417	5.2547	6.6151	7.5973	7.0357	1.7680	1.7676		2.5190	3.0747	3.1285	2.5837	4.4317	4.7683	5.4676	5.1765	8.4550
H12	2.1698	1.0919	2.1618	2.7791	4.2071	5.1885	6.4254	5.2259	2.5112	3.0747	2.5190		1.7585	3.0596	2.5031	2.5625	3.1059	4.7612	4.4257	7.1070
H13	2.1698	1.0919	2.1618	2.7791	4.2071	5.1885	6.4255	5.2259	2.5112	2.5190	3.0747	1.7585		2.5031	3.0596	3.1059	2.5625	4.4257	4.7612	7.1070
H14	2.7791	2.1636	1.0932	2.1666	2.7800	4.1786	5.0575	4.7915	3.7796	2.5837	3.1285	3.0596	2.5031		1.7603	3.0663	2.5137	2.5928	3.1318	5.9352
H15	2.7791	2.1636	1.0932	2.1666	2.7800	4.1786	5.0575	4.7915	3.7796	3.1285	2.5837	2.5031	3.0596	1.7603		2.5137	3.0663	3.1317	2.5928	5.9352
H16	4.2254	2.7894	2.1677	1.0905	2.1553	2.7372	4.0093	2.7611	4.9022	4.7683	4.4317	2.5625	3.1059	3.0663	2.5137		1.7516	3.0696	2.5204	4.6048
H17	4.2254	2.7894	2.1677	1.0905	2.1553	2.7372	4.0093	2.7611	4.9022	4.4317	4.7683	3.1059	2.5625	2.5137	3.0663	1.7516		2.5204	3.0696	4.6048
H18	5.2627	4.2453	2.8092	2.1811	1.0911	2.1160	2.5959	3.1175	6.2365	5.1765	5.4676	4.7612	4.4257	2.5928	3.1317	3.0696	2.5204		1.7528	3.4998
H19	5.2627	4.2453	2.8092	2.1811	1.0911	2.1160	2.5959	3.1175	6.2365	5.4676	5.1765	4.4257	4.7612	3.1318	2.5928	2.5204	3.0696	1.7528		3.4998
H20	8.3079	7.0074	5.7584	4.4488	3.2344	1.9392	0.9809	2.3586	9.1769	8.4551	8.4550	7.1070	7.1070	5.9352	5.9352	4.6048	4.6048	3.4998	3.4998

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	112.067	C1	C2	H12	109.633
C1	C2	H13	109.633	C2	C1	H9	111.035
C2	C1	H10	110.413	C2	C1	H11	110.413
C2	C3	C4	112.244	C2	C3	H14	109.127
C2	C3	H15	109.127	C3	C2	H12	109.057
C3	C2	H13	109.057	C3	C4	C5	112.096
C3	C4	H16	109.726	C3	C4	H17	109.726
C4	C3	H14	109.482	C4	C3	H15	109.482
C4	C5	C6	111.543	C4	C5	H18	111.143
C4	C5	H19	111.143	C5	C4	H16	109.145
C5	C4	H17	109.145	C5	C6	O7	110.824
C5	C6	O8	126.777	C6	C5	H18	107.969
C6	C5	H19	107.970	C6	O7	H20	109.734
O7	C6	O8	122.400	H9	C1	H10	108.324
H9	C1	H11	108.324	H10	C1	H11	108.244
H12	C2	H13	107.271	H14	C3	H15	107.249
H16	C4	H17	106.859	H18	C5	H19	106.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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