CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-379.131264
Energy at 298.15K	-379.144923
HF Energy	-379.131265
Nuclear repulsion energy	366.225729

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4247	3468	8.46
2	A	3752	3064	3.85
3	A	3752	3063	1.94
4	A	3734	3049	4.87
5	A	3724	3041	2.33
6	A	3716	3034	0.05
7	A	3713	3032	0.01
8	A	3615	2952	3.30
9	A	3608	2946	5.88
10	A	3607	2945	0.83
11	A	3603	2942	0.76
12	A	3568	2913	2.58
13	A	2139	1747	84.69
14	A	1851	1511	0.46
15	A	1843	1504	0.17
16	A	1838	1501	1.95
17	A	1828	1492	0.94
18	A	1822	1488	0.76
19	A	1802	1471	2.45
20	A	1755	1433	1.61
21	A	1738	1419	6.20
22	A	1700	1388	10.71
23	A	1647	1344	23.18
24	A	1588	1296	8.17
25	A	1571	1283	0.09
26	A	1562	1276	0.04
27	A	1524	1244	0.05
28	A	1507	1230	1.30
29	A	1460	1192	0.01
30	A	1375	1123	128.02
31	A	1329	1085	27.95
32	A	1328	1084	1.37
33	A	1264	1032	1.02
34	A	1247	1018	1.56
35	A	1212	990	5.07
36	A	1155	943	0.18
37	A	1083	884	1.21
38	A	1004	820	2.92
39	A	1003	819	0.25
40	A	889	726	0.28
41	A	841	686	6.49
42	A	662	540	27.24
43	A	620	507	59.94
44	A	543	444	36.69
45	A	530	433	16.88
46	A	444	362	0.65
47	A	330	269	2.55
48	A	253	207	0.00
49	A	238	194	0.62
50	A	140	114	0.01
51	A	119	97	0.04
52	A	104	85	0.24
53	A	58	48	0.05
54	A	34	28	0.05

Unscaled Zero Point Vibrational Energy (zpe) 45807.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 37401.9 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 HF/STO-3G

A	B	C
0.24239	0.02121	0.01986

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.103	-0.212	0.000
C2	2.754	0.532	-0.000
C3	1.549	-0.434	0.000
C4	0.199	0.316	-0.000
C5	-1.002	-0.654	0.000
C6	-2.351	0.095	0.000
O7	-3.422	-0.794	-0.000
O8	-2.520	1.299	-0.000
H9	4.928	0.494	-0.000
H10	4.195	-0.842	0.880
H11	4.195	-0.843	-0.879
H12	2.698	1.176	-0.876
H13	2.698	1.176	0.876
H14	1.603	-1.078	0.876
H15	1.603	-1.078	-0.876
H16	0.137	0.959	-0.876
H17	0.137	0.959	0.875
H18	-0.974	-1.299	0.877
H19	-0.974	-1.300	-0.876
H20	-4.225	-0.216	-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		1.5411	2.5639	3.9402	5.1240	6.4610	7.5472	6.7939	1.0859	1.0860	1.0860	2.1610	2.1610	2.7868	2.7868	4.2269	4.2270	5.2658	5.2659	8.3282
C2	1.5411		1.5448	2.5646	3.9385	5.1232	6.3164	5.3298	2.1747	2.1772	2.1772	1.0885	1.0885	2.1644	2.1644	2.7921	2.7921	4.2452	4.2452	7.0190
C3	2.5639	1.5448		1.5446	2.5601	3.9352	4.9835	4.4231	3.5045	2.8182	2.8182	2.1633	2.1633	1.0885	1.0885	2.1679	2.1679	2.8075	2.8076	5.7780
C4	3.9402	2.5646	1.5446		1.5427	2.5585	3.7864	2.8913	4.7332	4.2529	4.2529	2.7846	2.7846	2.1640	2.1640	1.0881	1.0881	2.1798	2.1798	4.4553
C5	5.1240	3.9385	2.5601	1.5427		1.5426	2.4239	2.4738	6.0401	5.2741	5.2741	4.2192	4.2192	2.7810	2.7810	2.1596	2.1596	1.0889	1.0889	3.2528
C6	6.4610	5.1232	3.9352	2.5585	1.5426		1.3922	1.2161	7.2897	6.6706	6.6706	5.2365	5.2365	4.2162	4.2162	2.7751	2.7751	2.1464	2.1464	1.9001
O7	7.5472	6.3164	4.9835	3.7864	2.4239	1.3922		2.2793	8.4487	7.6674	7.6673	6.4881	6.4882	5.1086	5.1085	4.0626	4.0627	2.6483	2.6481	0.9900
O8	6.7939	5.3298	4.4231	2.8913	2.4738	1.2161	2.2793		7.4922	7.1033	7.1034	5.2926	5.2926	4.8398	4.8398	2.8187	2.8187	3.1483	3.1484	2.2806
H9	1.0859	2.1747	3.5045	4.7332	6.0401	7.2897	8.4487	7.4922		1.7598	1.7598	2.4916	2.4916	3.7807	3.7807	4.8926	4.8926	6.2308	6.2308	9.1808
H10	1.0860	2.1772	2.8182	4.2529	5.2741	6.6706	7.6674	7.1033	1.7598		1.7594	3.0657	2.5132	2.6024	3.1392	4.7740	4.4397	5.1893	5.4784	8.4890
H11	1.0860	2.1772	2.8182	4.2529	5.2741	6.6706	7.6673	7.1034	1.7598	1.7594		2.5132	3.0657	3.1392	2.6024	4.4397	4.7740	5.4783	5.1893	8.4890
H12	2.1610	1.0885	2.1633	2.7846	4.2192	5.2365	6.4881	5.2926	2.4916	3.0657	2.5132		1.7517	3.0574	2.5058	2.5697	3.1097	4.7625	4.4285	7.1154
H13	2.1610	1.0885	2.1633	2.7846	4.2192	5.2365	6.4882	5.2926	2.4916	2.5132	3.0657	1.7517		2.5058	3.0574	3.1097	2.5697	4.4285	4.7625	7.1154
H14	2.7868	2.1644	1.0885	2.1640	2.7810	4.2162	5.1086	4.8398	3.7807	2.6024	3.1392	3.0574	2.5058		1.7519	3.0604	2.5097	2.5869	3.1245	5.9565
H15	2.7868	2.1644	1.0885	2.1640	2.7810	4.2162	5.1085	4.8398	3.7807	3.1392	2.6024	2.5058	3.0574	1.7519		2.5097	3.0604	3.1245	2.5870	5.9565
H16	4.2269	2.7921	2.1679	1.0881	2.1596	2.7751	4.0626	2.8187	4.8926	4.7740	4.4397	2.5697	3.1097	3.0604	2.5097		1.7508	3.0666	2.5171	4.6017
H17	4.2270	2.7921	2.1679	1.0881	2.1596	2.7751	4.0627	2.8187	4.8926	4.4397	4.7740	3.1097	2.5697	2.5097	3.0604	1.7508		2.5171	3.0666	4.6017
H18	5.2658	4.2452	2.8075	2.1798	1.0889	2.1464	2.6483	3.1483	6.2308	5.1893	5.4783	4.7625	4.4285	2.5869	3.1245	3.0666	2.5171		1.7525	3.5370
H19	5.2659	4.2452	2.8076	2.1798	1.0889	2.1464	2.6481	3.1484	6.2308	5.4784	5.1893	4.4285	4.7625	3.1245	2.5870	2.5171	3.0666	1.7525		3.5369
H20	8.3282	7.0190	5.7780	4.4553	3.2528	1.9001	0.9900	2.2806	9.1808	8.4890	8.4890	7.1154	7.1154	5.9565	5.9565	4.6017	4.6017	3.5370	3.5369

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	112.377	C1	C2	H12	109.330
C1	C2	H13	109.330	C2	C1	H9	110.555
C2	C1	H10	110.756	C2	C1	H11	110.756
C2	C3	C4	112.229	C2	C3	H14	109.334
C2	C3	H15	109.334	C3	C2	H12	109.255
C3	C2	H13	109.255	C3	C4	C5	112.038
C3	C4	H16	109.648	C3	C4	H17	109.648
C4	C3	H14	109.319	C4	C3	H15	109.319
C4	C5	C6	112.044	C4	C5	H18	110.665
C4	C5	H19	110.665	C5	C4	H16	109.126
C5	C4	H17	109.126	C5	C6	O7	111.258
C5	C6	O8	127.066	C6	C5	H18	108.062
C6	C5	H19	108.062	C6	O7	H20	104.541
O7	C6	O8	121.676	H9	C1	H10	108.242
H9	C1	H11	108.242	H10	C1	H11	108.196
H12	C2	H13	107.155	H14	C3	H15	107.174
H16	C4	H17	107.126	H18	C5	H19	107.164

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.178
2	C	-0.094
3	C	-0.097
4	C	-0.096
5	C	-0.126
6	C	0.310
7	O	-0.295
8	O	-0.273
9	H	0.059
10	H	0.057
11	H	0.057
12	H	0.053
13	H	0.053
14	H	0.051
15	H	0.051
16	H	0.060
17	H	0.060
18	H	0.074
19	H	0.074
20	H	0.201

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

	x	y	z	Total
	0.325	-0.702	0.000	0.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.969	0.524	0.000
y	0.524	-51.115	0.001
z	0.000	0.001	-45.499

Traceless
	x	y	z
x	3.338	0.524	0.000
y	0.524	-5.881	0.001
z	0.000	0.001	2.543

Polar
3z²-r²	5.085
x²-y²	6.146
xy	0.524
xz	0.000
yz	0.001

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

	x	y	z
x	6.665	-0.086	0.000
y	-0.086	5.396	-0.000
z	0.000	-0.000	4.043

<r²> (average value of r²) Å²

<r²>	517.816
(<r²>)^1/2	22.756

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

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

States and conformations

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