CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-385.746553
Energy at 298.15K	-385.760142
HF Energy	-385.746553
Nuclear repulsion energy	365.290129

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3423	10.22
2	A	3064	3021	40.09
3	A	3056	3014	70.14
4	A	3040	2998	37.68
5	A	3014	2972	5.75
6	A	3005	2963	13.91
7	A	2988	2947	39.90
8	A	2978	2937	2.45
9	A	2977	2936	3.89
10	A	2975	2934	38.38
11	A	2963	2922	35.28
12	A	2944	2904	14.08
13	A	1700	1676	180.20
14	A	1511	1490	9.64
15	A	1500	1480	3.06
16	A	1499	1479	9.07
17	A	1491	1470	0.86
18	A	1486	1465	0.52
19	A	1457	1437	21.80
20	A	1411	1392	3.85
21	A	1384	1365	33.28
22	A	1371	1352	0.77
23	A	1344	1325	33.63
24	A	1317	1299	0.65
25	A	1309	1291	0.03
26	A	1293	1275	8.23
27	A	1278	1260	0.09
28	A	1251	1234	2.66
29	A	1217	1200	0.01
30	A	1131	1116	44.56
31	A	1127	1111	0.79
32	A	1083	1068	96.10
33	A	1072	1057	7.36
34	A	1054	1040	94.29
35	A	1006	992	60.64
36	A	974	960	0.03
37	A	914	902	1.74
38	A	855	843	1.20
39	A	855	843	5.16
40	A	765	755	0.81
41	A	734	724	12.85
42	A	660	651	127.65
43	A	604	595	18.05
44	A	518	511	23.17
45	A	494	488	29.25
46	A	399	393	1.06
47	A	300	296	2.45
48	A	238	235	0.02
49	A	222	219	1.94
50	A	136	134	0.01
51	A	116	114	0.24
52	A	96	95	0.90
53	A	58	57	0.07
54	A	36	35	0.14

Unscaled Zero Point Vibrational Energy (zpe) 37869.5 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 37346.9 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 PBEPBE/6-31G

A	B	C
0.23745	0.02129	0.01990

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.099	-0.223	0.000
C2	2.755	0.524	-0.000
C3	1.538	-0.422	0.000
C4	0.192	0.325	-0.000
C5	-1.011	-0.630	-0.000
C6	-2.338	0.088	-0.000
O7	-3.400	-0.817	0.000
O8	-2.521	1.319	-0.000
H9	4.951	0.478	0.000
H10	4.194	-0.869	0.892
H11	4.195	-0.869	-0.891
H12	2.698	1.188	-0.886
H13	2.698	1.188	0.885
H14	1.594	-1.087	0.887
H15	1.594	-1.087	-0.887
H16	0.129	0.990	-0.883
H17	0.129	0.990	0.882
H18	-0.986	-1.301	0.880
H19	-0.986	-1.302	-0.880
H20	-4.250	-0.303	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		1.5384	2.5687	3.9459	5.1264	6.4449	7.5224	6.7980	1.1037	1.1052	1.1052	2.1775	2.1775	2.7945	2.7945	4.2439	4.2439	5.2722	5.2722	8.3495
C2	1.5384		1.5415	2.5709	3.9387	5.1117	6.2991	5.3358	2.1971	2.1932	2.1932	1.1083	1.1083	2.1752	2.1752	2.8087	2.8087	4.2547	4.2547	7.0535
C3	2.5687	1.5415		1.5401	2.5577	3.9098	4.9537	4.4173	3.5299	2.8374	2.8374	2.1730	2.1730	1.1098	1.1098	2.1812	2.1812	2.8141	2.8142	5.7894
C4	3.9459	2.5709	1.5401		1.5356	2.5409	3.7688	2.8894	4.7622	4.2714	4.2713	2.7944	2.7944	2.1789	2.1789	1.1065	1.1065	2.1927	2.1927	4.4858
C5	5.1264	3.9387	2.5577	1.5356		1.5086	2.3960	2.4654	6.0645	5.2868	5.2868	4.2240	4.2240	2.7896	2.7895	2.1684	2.1684	1.1078	1.1077	3.2553
C6	6.4449	5.1117	3.9098	2.5409	1.5086		1.3951	1.2447	7.3000	6.6623	6.6623	5.2301	5.2301	4.1986	4.1986	2.7715	2.7714	2.1292	2.1292	1.9513
O7	7.5224	6.2991	4.9537	3.7688	2.3960	1.3951		2.3098	8.4510	7.6465	7.6466	6.4795	6.4794	5.0788	5.0790	4.0620	4.0618	2.6144	2.6146	0.9937
O8	6.7980	5.3358	4.4173	2.8894	2.4654	1.2447	2.3098		7.5201	7.1195	7.1196	5.2954	5.2952	4.8489	4.8490	2.8133	2.8129	3.1621	3.1624	2.3703
H9	1.1037	2.1971	3.5299	4.7622	6.0645	7.3000	8.4510	7.5201		1.7843	1.7843	2.5236	2.5236	3.8091	3.8091	4.9288	4.9288	6.2605	6.2605	9.2344
H10	1.1052	2.1932	2.8374	4.2714	5.2868	6.6623	7.6465	7.1195	1.7843		1.7835	3.1038	2.5444	2.6097	3.1581	4.8094	4.4702	5.1984	5.4921	8.5101
H11	1.1052	2.1932	2.8374	4.2713	5.2868	6.6623	7.6466	7.1196	1.7843	1.7835		2.5444	3.1038	3.1581	2.6097	4.4702	4.8094	5.4921	5.1984	8.5103
H12	2.1775	1.1083	2.1730	2.7944	4.2240	5.2301	6.4795	5.2954	2.5236	3.1038	2.5444		1.7714	3.0882	2.5289	2.5759	3.1243	4.7839	4.4460	7.1608
H13	2.1775	1.1083	2.1730	2.7944	4.2240	5.2301	6.4794	5.2952	2.5236	2.5444	3.1038	1.7714		2.5289	3.0882	3.1243	2.5759	4.4460	4.7839	7.1606
H14	2.7945	2.1752	1.1098	2.1789	2.7896	4.1986	5.0788	4.8489	3.8091	2.6097	3.1581	3.0882	2.5289		1.7735	3.0967	2.5416	2.5887	3.1343	5.9624
H15	2.7945	2.1752	1.1098	2.1789	2.7895	4.1986	5.0790	4.8490	3.8091	3.1581	2.6097	2.5289	3.0882	1.7735		2.5416	3.0967	3.1343	2.5887	5.9626
H16	4.2439	2.8087	2.1812	1.1065	2.1684	2.7715	4.0620	2.8133	4.9288	4.8094	4.4702	2.5759	3.1243	3.0967	2.5416		1.7648	3.0987	2.5485	4.6508
H17	4.2439	2.8087	2.1812	1.1065	2.1684	2.7714	4.0618	2.8129	4.9288	4.4702	4.8094	3.1243	2.5759	2.5416	3.0967	1.7648		2.5485	3.0987	4.6505
H18	5.2722	4.2547	2.8141	2.1927	1.1078	2.1292	2.6144	3.1621	6.2605	5.1984	5.4921	4.7839	4.4460	2.5887	3.1343	3.0987	2.5485		1.7605	3.5248
H19	5.2722	4.2547	2.8142	2.1927	1.1077	2.1292	2.6146	3.1624	6.2605	5.4921	5.1984	4.4460	4.7839	3.1343	2.5887	2.5485	3.0987	1.7605		3.5252
H20	8.3495	7.0535	5.7894	4.4858	3.2553	1.9513	0.9937	2.3703	9.2344	8.5101	8.5103	7.1608	7.1606	5.9624	5.9626	4.6508	4.6505	3.5248	3.5252

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	113.028	C1	C2	H12	109.651
C1	C2	H13	109.651	C2	C1	H9	111.458
C2	C1	H10	111.064	C2	C1	H11	111.064
C2	C3	C4	113.083	C2	C3	H14	109.170
C2	C3	H15	109.170	C3	C2	H12	109.084
C3	C2	H13	109.084	C3	C4	C5	112.526
C3	C4	H16	109.926	C3	C4	H17	109.926
C4	C3	H14	109.553	C4	C3	H15	109.553
C4	C5	C6	113.164	C4	C5	H18	111.063
C4	C5	H19	111.064	C5	C4	H16	109.232
C5	C4	H17	109.232	C5	C6	O7	111.153
C5	C6	O8	126.862	C6	C5	H18	107.965
C6	C5	H19	107.963	C6	O7	H20	108.370
O7	C6	O8	121.985	H9	C1	H10	107.750
H9	C1	H11	107.749	H10	C1	H11	107.580
H12	C2	H13	106.104	H14	C3	H15	106.070
H16	C4	H17	105.771	H18	C5	H19	105.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.455
2	C	-0.277
3	C	-0.273
4	C	-0.268
5	C	-0.344
6	C	0.428
7	O	-0.520
8	O	-0.386
9	H	0.150
10	H	0.148
11	H	0.148
12	H	0.145
13	H	0.145
14	H	0.138
15	H	0.138
16	H	0.162
17	H	0.162
18	H	0.192
19	H	0.191
20	H	0.375

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

	x	y	z	Total
	0.329	-1.338	0.000	1.377
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.956	2.469	-0.002
y	2.469	-55.482	0.001
z	-0.002	0.001	-49.023

Traceless
	x	y	z
x	7.296	2.469	-0.002
y	2.469	-8.492	0.001
z	-0.002	0.001	1.196

Polar
3z²-r²	2.392
x²-y²	10.526
xy	2.469
xz	-0.002
yz	0.001

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

	x	y	z
x	13.226	0.094	-0.000
y	0.094	10.157	-0.000
z	-0.000	-0.000	8.110

<r²> (average value of r²) Å²

<r²>	519.077
(<r²>)^1/2	22.783

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

using model chemistry: PBEPBE/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/6-31G

States and conformations

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