CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-384.046829
Energy at 298.15K	-384.060313
HF Energy	-384.046829
Nuclear repulsion energy	363.863378

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3266	0.17
2	A	3033	3013	106.84
3	A	3030	3010	40.43
4	A	3026	3007	0.00
5	A	3003	2983	1.61
6	A	2991	2972	6.70
7	A	2987	2968	35.34
8	A	2978	2958	3.02
9	A	2968	2949	35.66
10	A	2968	2949	2.04
11	A	2961	2942	21.48
12	A	2946	2927	8.11
13	A	1703	1692	134.86
14	A	1538	1528	5.77
15	A	1532	1522	7.06
16	A	1526	1516	3.27
17	A	1514	1504	0.61
18	A	1508	1498	0.67
19	A	1481	1471	18.17
20	A	1423	1414	2.51
21	A	1368	1359	3.73
22	A	1363	1355	2.61
23	A	1342	1334	32.88
24	A	1341	1332	0.43
25	A	1332	1323	0.06
26	A	1306	1298	3.35
27	A	1297	1289	0.07
28	A	1262	1254	4.79
29	A	1227	1219	0.01
30	A	1138	1131	0.67
31	A	1114	1107	26.97
32	A	1045	1038	156.21
33	A	1016	1009	0.61
34	A	999	993	60.54
35	A	986	980	0.01
36	A	961	955	43.56
37	A	887	881	0.81
38	A	859	853	4.40
39	A	817	812	1.22
40	A	762	757	0.48
41	A	727	722	11.93
42	A	645	641	95.18
43	A	594	590	15.27
44	A	510	507	28.81
45	A	485	482	29.85
46	A	394	391	0.69
47	A	291	289	2.26
48	A	240	238	0.01
49	A	219	218	1.91
50	A	134	133	0.00
51	A	119	119	0.17
52	A	95	94	0.82
53	A	58	58	0.00
54	A	26	26	0.09

Unscaled Zero Point Vibrational Energy (zpe) 37681.8 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 37436.9 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 BLYP/3-21G*

A	B	C
0.23475	0.02115	0.01976

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.122	-0.215	0.000
C2	2.760	0.537	-0.000
C3	1.546	-0.438	0.000
C4	0.184	0.309	-0.000
C5	-1.024	-0.661	-0.000
C6	-2.346	0.101	-0.000
O7	-3.420	-0.806	0.000
O8	-2.504	1.329	-0.000
H9	4.965	0.495	0.000
H10	4.210	-0.856	0.894
H11	4.210	-0.857	-0.893
H12	2.698	1.190	-0.890
H13	2.698	1.190	0.889
H14	1.607	-1.092	0.891
H15	1.608	-1.093	-0.890
H16	0.116	0.964	-0.886
H17	0.116	0.965	0.885
H18	-1.007	-1.320	0.886
H19	-1.007	-1.321	-0.886
H20	-4.267	-0.249	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		1.5556	2.5852	3.9728	5.1654	6.4756	7.5651	6.8027	1.1030	1.1037	1.1037	2.1892	2.1892	2.8079	2.8079	4.2687	4.2688	5.3207	5.3207	8.3885
C2	1.5556		1.5567	2.5862	3.9690	5.1245	6.3242	5.3226	2.2060	2.2009	2.2009	1.1055	1.1055	2.1852	2.1852	2.8209	2.8209	4.2920	4.2921	7.0703
C3	2.5852	1.5567		1.5540	2.5802	3.9296	4.9801	4.4185	3.5445	2.8410	2.8410	2.1838	2.1838	1.1067	1.1067	2.1904	2.1904	2.8427	2.8427	5.8159
C4	3.9728	2.5862	1.5540		1.5489	2.5382	3.7723	2.8741	4.7855	4.2862	4.2862	2.8088	2.8088	2.1874	2.1874	1.1038	1.1038	2.2038	2.2038	4.4851
C5	5.1654	3.9690	2.5802	1.5489		1.5257	2.4003	2.4790	6.1004	5.3141	5.3141	4.2510	4.2510	2.8119	2.8119	2.1737	2.1737	1.1047	1.1047	3.2682
C6	6.4756	5.1245	3.9296	2.5382	1.5257		1.4059	1.2374	7.3222	6.6861	6.6861	5.2363	5.2363	4.2250	4.2250	2.7551	2.7551	2.1448	2.1448	1.9523
O7	7.5651	6.3242	4.9801	3.7723	2.4003	1.4059		2.3230	8.4861	7.6830	7.6831	6.4967	6.4966	5.1141	5.1143	4.0525	4.0523	2.6218	2.6220	1.0126
O8	6.8027	5.3226	4.4185	2.8741	2.4790	1.2374	2.3230		7.5153	7.1168	7.1170	5.2788	5.2787	4.8535	4.8536	2.7891	2.7887	3.1690	3.1693	2.3664
H9	1.1030	2.2060	3.5445	4.7855	6.1004	7.3222	8.4861	7.5153		1.7879	1.7879	2.5329	2.5329	3.8197	3.8197	4.9520	4.9520	6.3048	6.3049	9.2621
H10	1.1037	2.2009	2.8410	4.2862	5.3141	6.6861	7.6830	7.1168	1.7879		1.7875	3.1074	2.5447	2.6135	3.1644	4.8215	4.4812	5.2378	5.5319	8.5455
H11	1.1037	2.2009	2.8410	4.2862	5.3141	6.6861	7.6831	7.1170	1.7879	1.7875		2.5447	3.1074	3.1644	2.6135	4.4812	4.8215	5.5318	5.2379	8.5457
H12	2.1892	1.1055	2.1838	2.8088	4.2510	5.2363	6.4967	5.2788	2.5329	3.1074	2.5447		1.7793	3.0931	2.5296	2.5918	3.1415	4.8145	4.4753	7.1673
H13	2.1892	1.1055	2.1838	2.8088	4.2510	5.2363	6.4966	5.2787	2.5329	2.5447	3.1074	1.7793		2.5296	3.0931	3.1415	2.5919	4.4752	4.8146	7.1671
H14	2.8079	2.1852	1.1067	2.1874	2.8119	4.2250	5.1141	4.8535	3.8197	2.6135	3.1644	3.0931	2.5296		1.7809	3.1001	2.5410	2.6244	3.1690	6.0007
H15	2.8079	2.1852	1.1067	2.1874	2.8119	4.2250	5.1143	4.8536	3.8197	3.1644	2.6135	2.5296	3.0931	1.7809		2.5410	3.1001	3.1689	2.6244	6.0010
H16	4.2687	2.8209	2.1904	1.1038	2.1737	2.7551	4.0525	2.7891	4.9520	4.8215	4.4812	2.5918	3.1415	3.1001	2.5410		1.7711	3.1015	2.5459	4.6331
H17	4.2688	2.8209	2.1904	1.1038	2.1737	2.7551	4.0523	2.7887	4.9520	4.4812	4.8215	3.1415	2.5919	2.5410	3.1001	1.7711		2.5459	3.1015	4.6328
H18	5.3207	4.2920	2.8427	2.2038	1.1047	2.1448	2.6218	3.1690	6.3048	5.2378	5.5318	4.8145	4.4752	2.6244	3.1689	3.1015	2.5459		1.7714	3.5435
H19	5.3207	4.2921	2.8427	2.2038	1.1047	2.1448	2.6220	3.1693	6.3049	5.5319	5.2379	4.4753	4.8146	3.1690	2.6244	2.5459	3.1015	1.7714		3.5439
H20	8.3885	7.0703	5.8159	4.4851	3.2682	1.9523	1.0126	2.3664	9.2621	8.5455	8.5457	7.1673	7.1671	6.0007	6.0010	4.6331	4.6328	3.5435	3.5439

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	112.327	C1	C2	H12	109.546
C1	C2	H13	109.546	C2	C1	H9	111.007
C2	C1	H10	110.558	C2	C1	H11	110.558
C2	C3	C4	112.482	C2	C3	H14	109.090
C2	C3	H15	109.090	C3	C2	H12	109.054
C3	C2	H13	109.054	C3	C4	C5	112.511
C3	C4	H16	109.837	C3	C4	H17	109.837
C4	C3	H14	109.445	C4	C3	H15	109.445
C4	C5	C6	111.288	C4	C5	H18	111.198
C4	C5	H19	111.199	C5	C4	H16	108.897
C5	C4	H17	108.897	C5	C6	O7	109.860
C5	C6	O8	127.266	C6	C5	H18	108.186
C6	C5	H19	108.184	C6	O7	H20	106.519
O7	C6	O8	122.873	H9	C1	H10	108.237
H9	C1	H11	108.237	H10	C1	H11	108.145
H12	C2	H13	107.177	H14	C3	H15	107.145
H16	C4	H17	106.686	H18	C5	H19	106.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.345
3	C	-0.334
4	C	-0.329
5	C	-0.435
6	C	0.563
7	O	-0.500
8	O	-0.443
9	H	0.174
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.168
15	H	0.168
16	H	0.187
17	H	0.187
18	H	0.214
19	H	0.214
20	H	0.336

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

	x	y	z	Total
	0.058	-1.108	0.000	1.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.650	1.773	-0.001
y	1.773	-54.722	0.001
z	-0.001	0.001	-48.939

Traceless
	x	y	z
x	7.181	1.773	-0.001
y	1.773	-7.928	0.001
z	-0.001	0.001	0.747

Polar
3z²-r²	1.493
x²-y²	10.072
xy	1.773
xz	-0.001
yz	0.001

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

	x	y	z
x	12.890	0.095	-0.000
y	0.095	9.409	-0.000
z	-0.000	-0.000	7.600

<r²> (average value of r²) Å²

<r²>	522.175
(<r²>)^1/2	22.851

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

using model chemistry: BLYP/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: BLYP/3-21G*

States and conformations

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