CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-381.194033
Energy at 298.15K
HF Energy	-381.194033
Nuclear repulsion energy	357.080229

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3463	3204	34.59
2	A	3372	3120	7.46
3	A	3370	3118	4.21
4	A	3347	3097	11.45
5	A	3335	3086	1.05
6	A	3322	3073	0.05
7	A	3316	3068	0.34
8	A	3241	2999	11.72
9	A	3234	2992	5.03
10	A	3223	2982	0.20
11	A	3219	2978	2.43
12	A	3208	2968	4.43
13	A	1793	1659	50.88
14	A	1657	1533	2.34
15	A	1647	1524	3.28
16	A	1644	1521	0.80
17	A	1629	1507	0.89
18	A	1621	1500	0.87
19	A	1602	1482	3.59
20	A	1532	1417	0.34
21	A	1489	1378	0.82
22	A	1457	1348	0.44
23	A	1409	1303	23.27
24	A	1396	1291	0.05
25	A	1386	1282	0.03
26	A	1378	1275	0.92
27	A	1353	1252	0.13
28	A	1317	1218	1.14
29	A	1291	1195	0.09
30	A	1180	1092	22.70
31	A	1163	1076	0.45
32	A	1126	1042	84.26
33	A	1094	1012	3.70
34	A	1079	999	10.42
35	A	1043	965	22.79
36	A	1023	946	0.03
37	A	948	877	2.52
38	A	889	822	1.94
39	A	838	775	3.17
40	A	791	732	0.08
41	A	754	698	9.53
42	A	644	596	57.01
43	A	552	511	8.05
44	A	484	448	3.36
45	A	457	422	17.09
46	A	389	360	0.39
47	A	286	265	2.18
48	A	228	211	0.00
49	A	207	192	0.38
50	A	125	116	0.00
51	A	106	98	0.02
52	A	91	84	0.35
53	A	52	48	0.00
54	A	20i	18i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 40388.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 37367.5 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/STO-3G

A	B	C
0.22434	0.02034	0.01899

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.186	-0.214	0.000
C2	2.812	0.542	-0.000
C3	1.584	-0.444	0.000
C4	0.207	0.320	-0.000
C5	-1.016	-0.667	0.000
C6	-2.397	0.111	0.000
O7	-3.480	-0.856	-0.000
O8	-2.601	1.360	-0.000
H9	5.027	0.509	-0.000
H10	4.281	-0.857	0.899
H11	4.281	-0.857	-0.898
H12	2.753	1.199	-0.896
H13	2.753	1.200	0.895
H14	1.640	-1.100	0.896
H15	1.640	-1.101	-0.896
H16	0.144	0.977	-0.895
H17	0.144	0.977	0.895
H18	-0.982	-1.327	0.896
H19	-0.982	-1.328	-0.896
H20	-4.311	-0.218	-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		1.5692	2.6124	4.0149	5.2225	6.5911	7.6934	6.9676	1.1089	1.1087	1.1087	2.2033	2.2033	2.8411	2.8411	4.3078	4.3078	5.3627	5.3628	8.4978
C2	1.5692		1.5745	2.6139	4.0146	5.2262	6.4453	5.4740	2.2156	2.2188	2.2188	1.1122	1.1122	2.2078	2.2078	2.8467	2.8467	4.3236	4.3236	7.1634
C3	2.6124	1.5745		1.5745	2.6100	4.0192	5.0810	4.5573	3.5723	2.8721	2.8721	2.2064	2.2064	1.1124	1.1124	2.2116	2.2116	2.8584	2.8585	5.8998
C4	4.0149	2.6139	1.5745		1.5722	2.6122	3.8702	2.9947	4.8235	4.3342	4.3342	2.8385	2.8385	2.2078	2.2078	1.1119	1.1119	2.2208	2.2208	4.5504
C5	5.2225	4.0146	2.6100	1.5722		1.5847	2.4710	2.5735	6.1568	5.3759	5.3759	4.3006	4.3006	2.8369	2.8369	2.2026	2.2026	1.1135	1.1135	3.3256
C6	6.5911	5.2262	4.0192	2.6122	1.5847		1.4521	1.2660	7.4343	6.8066	6.8066	5.3392	5.3392	4.3090	4.3090	2.8298	2.8298	2.2073	2.2073	1.9426
O7	7.6934	6.4453	5.0810	3.8702	2.4710	1.4521		2.3842	8.6159	7.8126	7.8126	6.6241	6.6242	5.2040	5.2039	4.1589	4.1590	2.6954	2.6952	1.0480
O8	6.9676	5.4740	4.5573	2.9947	2.5735	1.2660	2.3842		7.6753	7.2855	7.2856	5.4308	5.4307	4.9846	4.9847	2.9130	2.9128	3.2629	3.2630	2.3270
H9	1.1089	2.2156	3.5723	4.8235	6.1568	7.4343	8.6159	7.6753		1.7973	1.7973	2.5395	2.5395	3.8554	3.8554	4.9859	4.9859	6.3473	6.3473	9.3666
H10	1.1087	2.2188	2.8721	4.3342	5.3759	6.8066	7.8126	7.2855	1.7973		1.7968	3.1273	2.5617	2.6516	3.2016	4.8669	4.5244	5.2839	5.5804	8.6625
H11	1.1087	2.2188	2.8721	4.3342	5.3759	6.8066	7.8126	7.2856	1.7973	1.7968		2.5617	3.1273	3.2016	2.6516	4.5244	4.8669	5.5803	5.2840	8.6624
H12	2.2033	1.1122	2.2064	2.8385	4.3006	5.3392	6.6241	5.4308	2.5395	3.1273	2.5617		1.7909	3.1206	2.5552	2.6181	3.1717	4.8527	4.5099	7.2605
H13	2.2033	1.1122	2.2064	2.8385	4.3006	5.3392	6.6242	5.4307	2.5395	2.5617	3.1273	1.7909		2.5552	3.1206	3.1717	2.6181	4.5098	4.8527	7.2606
H14	2.8411	2.2078	1.1124	2.2078	2.8369	4.3090	5.2040	4.9846	3.8554	2.6516	3.2016	3.1206	2.5552		1.7917	3.1241	2.5600	2.6324	3.1845	6.0831
H15	2.8411	2.2078	1.1124	2.2078	2.8369	4.3090	5.2039	4.9847	3.8554	3.2016	2.6516	2.5552	3.1206	1.7917		2.5600	3.1242	3.1844	2.6324	6.0831
H16	4.3078	2.8467	2.2116	1.1119	2.2026	2.8298	4.1589	2.9130	4.9859	4.8669	4.5244	2.6181	3.1717	3.1241	2.5600		1.7899	3.1284	2.5650	4.6990
H17	4.3078	2.8467	2.2116	1.1119	2.2026	2.8298	4.1590	2.9128	4.9859	4.5244	4.8669	3.1717	2.6181	2.5600	3.1242	1.7899		2.5650	3.1284	4.6991
H18	5.3627	4.3236	2.8584	2.2208	1.1135	2.2073	2.6954	3.2629	6.3473	5.2839	5.5803	4.8527	4.5098	2.6324	3.1844	3.1284	2.5650		1.7922	3.6218
H19	5.3628	4.3236	2.8585	2.2208	1.1135	2.2073	2.6952	3.2630	6.3473	5.5804	5.2840	4.5099	4.8527	3.1845	2.6324	2.5650	3.1284	1.7922		3.6217
H20	8.4978	7.1634	5.8998	4.5504	3.3256	1.9426	1.0480	2.3270	9.3666	8.6625	8.6624	7.2605	7.2606	6.0831	6.0831	4.6990	4.6991	3.6218	3.6217

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	112.407	C1	C2	H12	109.326
C1	C2	H13	109.326	C2	C1	H9	110.472
C2	C1	H10	110.728	C2	C1	H11	110.728
C2	C3	C4	112.217	C2	C3	H14	109.301
C2	C3	H15	109.301	C3	C2	H12	109.205
C3	C2	H13	109.204	C3	C4	C5	112.088
C3	C4	H16	109.624	C3	C4	H17	109.624
C4	C3	H14	109.305	C4	C3	H15	109.305
C4	C5	C6	111.681	C4	C5	H18	110.397
C4	C5	H19	110.397	C5	C4	H16	109.092
C5	C4	H17	109.092	C5	C6	O7	108.842
C5	C6	O8	128.701	C6	C5	H18	108.525
C6	C5	H19	108.526	C6	O7	H20	100.735
O7	C6	O8	122.457	H9	C1	H10	108.287
H9	C1	H11	108.287	H10	C1	H11	108.252
H12	C2	H13	107.236	H14	C3	H15	107.287
H16	C4	H17	107.195	H18	C5	H19	107.180

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.212
2	C	-0.125
3	C	-0.126
4	C	-0.126
5	C	-0.146
6	C	0.170
7	O	-0.190
8	O	-0.203
9	H	0.070
10	H	0.069
11	H	0.069
12	H	0.066
13	H	0.066
14	H	0.065
15	H	0.065
16	H	0.072
17	H	0.072
18	H	0.081
19	H	0.081
20	H	0.181

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

	x	y	z	Total
	-0.031	-0.725	0.000	0.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.233	0.997	0.000
y	0.997	-49.476	0.000
z	0.000	0.000	-45.194

Traceless
	x	y	z
x	5.102	0.997	0.000
y	0.997	-5.762	0.000
z	0.000	0.000	0.660

Polar
3z²-r²	1.320
x²-y²	7.243
xy	0.997
xz	0.000
yz	0.000

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

	x	y	z
x	8.020	0.008	0.000
y	0.008	5.796	0.000
z	0.000	0.000	4.235

<r²> (average value of r²) Å²

<r²>	538.879
(<r²>)^1/2	23.214

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

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