CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-380.942679
Energy at 298.15K
HF Energy	-380.942679
Nuclear repulsion energy	359.856981

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3233	24.91
2	A	3416	3121	4.56
3	A	3415	3120	2.51
4	A	3390	3097	7.45
5	A	3379	3087	0.93
6	A	3365	3074	0.00
7	A	3359	3069	0.11
8	A	3281	2998	8.60
9	A	3275	2992	4.57
10	A	3264	2982	0.28
11	A	3260	2978	2.46
12	A	3247	2967	3.50
13	A	1839	1681	54.12
14	A	1660	1517	3.68
15	A	1649	1507	4.12
16	A	1648	1506	1.44
17	A	1632	1491	1.01
18	A	1624	1484	0.98
19	A	1604	1466	4.41
20	A	1536	1403	0.40
21	A	1504	1374	0.95
22	A	1469	1342	1.89
23	A	1424	1301	26.23
24	A	1403	1282	0.06
25	A	1393	1272	0.03
26	A	1386	1267	0.98
27	A	1361	1243	0.17
28	A	1322	1208	0.16
29	A	1299	1187	0.11
30	A	1201	1098	34.48
31	A	1169	1068	0.60
32	A	1154	1054	67.35
33	A	1128	1030	4.68
34	A	1114	1018	8.50
35	A	1074	982	21.10
36	A	1027	938	0.02
37	A	967	883	4.07
38	A	893	816	2.47
39	A	866	791	3.43
40	A	795	727	0.09
41	A	760	694	11.88
42	A	665	607	60.20
43	A	563	515	8.51
44	A	496	453	4.14
45	A	465	425	17.97
46	A	394	360	0.44
47	A	294	268	2.33
48	A	234	213	0.00
49	A	210	192	0.40
50	A	128	117	0.00
51	A	110	100	0.03
52	A	92	84	0.41
53	A	53	48	0.00
54	A	18i	16i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 40887.7 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 37355.0 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 PBEPBE/STO-3G

A	B	C
0.22721	0.02072	0.01934

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.148	-0.212	0.000
C2	2.785	0.538	-0.000
C3	1.570	-0.440	0.000
C4	0.205	0.316	-0.000
C5	-1.007	-0.663	0.000
C6	-2.374	0.107	-0.000
O7	-3.449	-0.849	-0.000
O8	-2.576	1.352	-0.000
H9	4.988	0.507	-0.000
H10	4.241	-0.854	0.896
H11	4.241	-0.854	-0.896
H12	2.726	1.195	-0.893
H13	2.726	1.195	0.893
H14	1.626	-1.096	0.893
H15	1.626	-1.096	-0.893
H16	0.142	0.973	-0.892
H17	0.142	0.973	0.892
H18	-0.972	-1.322	0.894
H19	-0.972	-1.323	-0.893
H20	-4.272	-0.209	-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		1.5552	2.5883	3.9782	5.1746	6.5299	7.6236	6.9031	1.1062	1.1062	1.1062	2.1905	2.1905	2.8175	2.8175	4.2717	4.2717	5.3142	5.3142	8.4198
C2	1.5552		1.5604	2.5902	3.9783	5.1777	6.3871	5.4227	2.2031	2.2045	2.2045	1.1098	1.1098	2.1939	2.1939	2.8238	2.8238	4.2868	4.2868	7.0970
C3	2.5883	1.5604		1.5601	2.5863	3.9815	5.0353	4.5158	3.5475	2.8481	2.8481	2.1919	2.1919	1.1100	1.1100	2.1976	2.1976	2.8346	2.8347	5.8460
C4	3.9782	2.5902	1.5601		1.5580	2.5875	3.8352	2.9672	4.7874	4.2969	4.2969	2.8148	2.8148	2.1939	2.1939	1.1095	1.1095	2.2063	2.2063	4.5076
C5	5.1746	3.9783	2.5863	1.5580		1.5690	2.4491	2.5531	6.1086	5.3276	5.3276	4.2639	4.2639	2.8143	2.8143	2.1889	2.1889	1.1111	1.1111	3.2962
C6	6.5299	5.1777	3.9815	2.5875	1.5690		1.4383	1.2607	7.3735	6.7445	6.7446	5.2904	5.2904	4.2719	4.2719	2.8065	2.8064	2.1930	2.1930	1.9240
O7	7.6236	6.3871	5.0353	3.8352	2.4491	1.4383		2.3671	8.5458	7.7423	7.7422	6.5650	6.5651	5.1593	5.1593	4.1241	4.1242	2.6760	2.6759	1.0419
O8	6.9031	5.4227	4.5158	2.9672	2.5531	1.2607	2.3671		7.6112	7.2206	7.2207	5.3785	5.3783	4.9443	4.9444	2.8855	2.8852	3.2438	3.2439	2.3051
H9	1.1062	2.2031	3.5475	4.7874	6.1086	7.3735	8.5458	7.6112		1.7928	1.7928	2.5278	2.5278	3.8305	3.8305	4.9499	4.9499	6.2982	6.2983	9.2880
H10	1.1062	2.2045	2.8481	4.2969	5.3276	6.7445	7.7423	7.2206	1.7928		1.7918	3.1134	2.5483	2.6261	3.1776	4.8310	4.4879	5.2337	5.5312	8.5843
H11	1.1062	2.2045	2.8481	4.2969	5.3276	6.7446	7.7422	7.2207	1.7928	1.7918		2.5483	3.1134	3.1776	2.6261	4.4879	4.8310	5.5311	5.2338	8.5843
H12	2.1905	1.1098	2.1919	2.8148	4.2639	5.2904	6.5650	5.3785	2.5278	3.1134	2.5483		1.7856	3.1059	2.5410	2.5932	3.1482	4.8162	4.4728	7.1927
H13	2.1905	1.1098	2.1919	2.8148	4.2639	5.2904	6.5651	5.3783	2.5278	2.5483	3.1134	1.7856		2.5410	3.1059	3.1482	2.5933	4.4728	4.8163	7.1927
H14	2.8175	2.1939	1.1100	2.1939	2.8143	4.2719	5.1593	4.9443	3.8305	2.6261	3.1776	3.1059	2.5410		1.7865	3.1099	2.5464	2.6077	3.1610	6.0310
H15	2.8175	2.1939	1.1100	2.1939	2.8143	4.2719	5.1593	4.9444	3.8305	3.1776	2.6261	2.5410	3.1059	1.7865		2.5464	3.1099	3.1609	2.6077	6.0309
H16	4.2717	2.8238	2.1976	1.1095	2.1889	2.8065	4.1241	2.8855	4.9499	4.8310	4.4879	2.5932	3.1482	3.1099	2.5464		1.7843	3.1139	2.5513	4.6557
H17	4.2717	2.8238	2.1976	1.1095	2.1889	2.8064	4.1242	2.8852	4.9499	4.4879	4.8310	3.1482	2.5933	2.5464	3.1099	1.7843		2.5513	3.1139	4.6557
H18	5.3142	4.2868	2.8346	2.2063	1.1111	2.1930	2.6760	3.2438	6.2982	5.2337	5.5311	4.8162	4.4728	2.6077	3.1609	3.1139	2.5513		1.7865	3.5958
H19	5.3142	4.2868	2.8347	2.2063	1.1111	2.1930	2.6759	3.2439	6.2983	5.5312	5.2338	4.4728	4.8163	3.1610	2.6077	2.5513	3.1139	1.7865		3.5957
H20	8.4198	7.0970	5.8460	4.5076	3.2962	1.9240	1.0419	2.3051	9.2880	8.5843	8.5843	7.1927	7.1927	6.0310	6.0309	4.6557	4.6557	3.5958	3.5957

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	112.357	C1	C2	H12	109.426
C1	C2	H13	109.426	C2	C1	H9	110.614
C2	C1	H10	110.723	C2	C1	H11	110.723
C2	C3	C4	112.213	C2	C3	H14	109.323
C2	C3	H15	109.323	C3	C2	H12	109.185
C3	C2	H13	109.185	C3	C4	C5	112.086
C3	C4	H16	109.658	C3	C4	H17	109.658
C4	C3	H14	109.343	C4	C3	H15	109.343
C4	C5	C6	111.682	C4	C5	H18	110.384
C4	C5	H19	110.385	C5	C4	H16	109.131
C5	C4	H17	109.131	C5	C6	O7	108.976
C5	C6	O8	128.589	C6	C5	H18	108.615
C6	C5	H19	108.615	C6	O7	H20	100.523
O7	C6	O8	122.435	H9	C1	H10	108.258
H9	C1	H11	108.258	H10	C1	H11	108.171
H12	C2	H13	107.122	H14	C3	H15	107.165
H16	C4	H17	107.043	H18	C5	H19	107.019

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.139
3	C	-0.140
4	C	-0.140
5	C	-0.161
6	C	0.162
7	O	-0.192
8	O	-0.203
9	H	0.077
10	H	0.076
11	H	0.076
12	H	0.073
13	H	0.073
14	H	0.072
15	H	0.072
16	H	0.079
17	H	0.079
18	H	0.088
19	H	0.088
20	H	0.191

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

	x	y	z	Total
	-0.084	-0.756	0.000	0.760
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.781	1.039	0.000
y	1.039	-49.259	0.000
z	0.000	0.000	-44.961

Traceless
	x	y	z
x	5.329	1.039	0.000
y	1.039	-5.888	0.000
z	0.000	0.000	0.559

Polar
3z²-r²	1.117
x²-y²	7.478
xy	1.039
xz	0.000
yz	0.000

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

	x	y	z
x	7.600	0.004	0.000
y	0.004	5.652	0.000
z	0.000	0.000	4.128

<r²> (average value of r²) Å²

<r²>	529.711
(<r²>)^1/2	23.015

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

using model chemistry: PBEPBE/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: PBEPBE/STO-3G

States and conformations

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