CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-385.890819
Energy at 298.15K	-385.904551
HF Energy	-385.890819
Nuclear repulsion energy	370.386256

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3560	54.27
2	A'	3149	2992	34.19
3	A'	3081	2928	35.30
4	A'	3070	2917	2.94
5	A'	3065	2913	34.74
6	A'	3056	2904	28.28
7	A'	3038	2887	13.54
8	A'	1884	1790	258.14
9	A'	1537	1461	7.10
10	A'	1527	1451	3.72
11	A'	1515	1439	0.66
12	A'	1511	1436	0.78
13	A'	1485	1411	17.69
14	A'	1458	1386	67.59
15	A'	1438	1366	3.74
16	A'	1430	1359	14.79
17	A'	1384	1316	26.87
18	A'	1328	1262	1.55
19	A'	1275	1212	28.71
20	A'	1194	1134	208.56
21	A'	1147	1090	32.92
22	A'	1100	1045	4.02
23	A'	1090	1036	3.32
24	A'	1048	996	10.24
25	A'	934	888	7.82
26	A'	892	847	2.61
27	A'	642	610	31.66
28	A'	511	486	22.90
29	A'	404	384	1.11
30	A'	309	294	1.75
31	A'	226	214	2.13
32	A'	98	93	0.93
33	A"	3141	2985	60.44
34	A"	3130	2975	30.06
35	A"	3106	2951	2.12
36	A"	3097	2943	17.24
37	A"	3070	2918	4.88
38	A"	1526	1451	7.99
39	A"	1349	1282	0.74
40	A"	1344	1278	0.10
41	A"	1305	1240	0.07
42	A"	1239	1178	0.02
43	A"	1147	1090	1.61
44	A"	984	935	0.48
45	A"	863	820	8.15
46	A"	771	733	5.00
47	A"	737	701	14.75
48	A"	688	654	93.06
49	A"	529	502	19.79
50	A"	249	237	0.01
51	A"	137	130	0.01
52	A"	116	110	0.18
53	A"	57	54	0.07
54	A"	36	34	0.25

Unscaled Zero Point Vibrational Energy (zpe) 39095.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 37152.8 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 PBE1PBE/6-31G*

A	B	C
0.24766	0.02176	0.02037

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.606	1.872	0.000
C2	2.083	1.832	0.000
C3	1.524	0.412	0.000
C4	0.000	0.369	0.000
C5	-0.544	-1.052	0.000
C6	-2.048	-1.109	0.000
O7	-2.495	-2.381	0.000
O8	-2.795	-0.160	0.000
H9	3.980	2.902	0.000
H10	4.015	1.369	0.884
H11	4.015	1.369	-0.884
H12	1.699	2.371	-0.877
H13	1.699	2.371	0.877
H14	1.908	-0.128	0.878
H15	1.908	-0.128	-0.878
H16	-0.391	0.903	-0.875
H17	-0.391	0.903	0.875
H18	-0.189	-1.617	0.873
H19	-0.189	-1.617	-0.873
H20	-3.466	-2.318	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		1.5235	2.5428	3.9067	5.0762	6.3911	7.4375	6.7156	1.0953	1.0966	1.0966	2.1572	2.1572	2.7671	2.7671	4.2042	4.2042	5.2279	5.2279	8.2201
C2	1.5235		1.5257	2.5455	3.9006	5.0702	6.2217	5.2688	2.1783	2.1745	2.1745	1.0988	1.0988	2.1551	2.1551	2.7830	2.7830	4.2206	4.2206	6.9291
C3	2.5428	1.5257		1.5245	2.5334	3.8818	4.8947	4.3567	3.4973	2.8109	2.8109	2.1532	2.1532	1.1004	1.1004	2.1615	2.1615	2.7947	2.7947	5.6881
C4	3.9067	2.5455	1.5245		1.5210	2.5248	3.7132	2.8446	4.7180	4.2308	4.2308	2.7686	2.7686	2.1581	2.1581	1.0971	1.0971	2.1767	2.1767	4.3854
C5	5.0762	3.9006	2.5334	1.5210		1.5052	2.3615	2.4220	6.0080	5.2364	5.2364	4.1850	4.1850	2.7628	2.7628	2.1476	2.1476	1.0984	1.0984	3.1850
C6	6.3911	5.0702	3.8818	2.5248	1.5052		1.3491	1.2079	7.2400	6.6084	6.6084	5.1877	5.1877	4.1686	4.1686	2.7492	2.7492	2.1157	2.1157	1.8641
O7	7.4375	6.2217	4.8947	3.7132	2.3615	1.3491		2.2416	8.3572	7.5648	7.5648	6.3987	6.3987	5.0234	5.0234	3.9978	3.9978	2.5822	2.5822	0.9726
O8	6.7156	5.2688	4.3567	2.8446	2.4220	1.2079	2.2416		7.4350	7.0350	7.0350	5.2317	5.2317	4.7843	4.7843	2.7705	2.7705	3.1110	3.1110	2.2604
H9	1.0953	2.1783	3.4973	4.7180	6.0080	7.2400	8.3572	7.4350		1.7697	1.7697	2.5013	2.5013	3.7746	3.7746	4.8851	4.8851	6.2093	6.2093	9.0937
H10	1.0966	2.1745	2.8109	4.2308	5.2364	6.6084	7.5648	7.0350	1.7697		1.7684	3.0772	2.5230	2.5847	3.1284	4.7663	4.4300	5.1556	5.4468	8.3867
H11	1.0966	2.1745	2.8109	4.2308	5.2364	6.6084	7.5648	7.0350	1.7697	1.7684		2.5230	3.0772	3.1284	2.5847	4.4300	4.7663	5.4468	5.1556	8.3867
H12	2.1572	1.0988	2.1532	2.7686	4.1850	5.1877	6.3987	5.2317	2.5013	3.0772	2.5230		1.7549	3.0612	2.5077	2.5535	3.0967	4.7461	4.4115	7.0309
H13	2.1572	1.0988	2.1532	2.7686	4.1850	5.1877	6.3987	5.2317	2.5013	2.5230	3.0772	1.7549		2.5077	3.0612	3.0967	2.5535	4.4115	4.7461	7.0309
H14	2.7671	2.1551	1.1004	2.1581	2.7628	4.1686	5.0234	4.7843	3.7746	2.5847	3.1284	3.0612	2.5077		1.7564	3.0692	2.5195	2.5709	3.1106	5.8689
H15	2.7671	2.1551	1.1004	2.1581	2.7628	4.1686	5.0234	4.7843	3.7746	3.1284	2.5847	2.5077	3.0612	1.7564		2.5195	3.0692	3.1106	2.5709	5.8689
H16	4.2042	2.7830	2.1615	1.0971	2.1476	2.7492	3.9978	2.7705	4.8851	4.7663	4.4300	2.5535	3.0967	3.0692	2.5195		1.7491	3.0732	2.5281	4.5388
H17	4.2042	2.7830	2.1615	1.0971	2.1476	2.7492	3.9978	2.7705	4.8851	4.4300	4.7663	3.0967	2.5535	2.5195	3.0692	1.7491		2.5281	3.0732	4.5388
H18	5.2279	4.2206	2.7947	2.1767	1.0984	2.1157	2.5822	3.1110	6.2093	5.1556	5.4468	4.7461	4.4115	2.5709	3.1106	3.0732	2.5281		1.7458	3.4635
H19	5.2279	4.2206	2.7947	2.1767	1.0984	2.1157	2.5822	3.1110	6.2093	5.4468	5.1556	4.4115	4.7461	3.1106	2.5709	2.5281	3.0732	1.7458		3.4635
H20	8.2201	6.9291	5.6881	4.3854	3.1850	1.8641	0.9726	2.2604	9.0937	8.3867	8.3867	7.0309	7.0309	5.8689	5.8689	4.5388	4.5388	3.4635	3.4635

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	113.007	C1	C2	H12	109.638
C1	C2	H13	109.638	C2	C1	H9	111.525
C2	C1	H10	111.138	C2	C1	H11	111.138
C2	C3	C4	113.131	C2	C3	H14	109.229
C2	C3	H15	109.229	C3	C2	H12	109.167
C3	C2	H13	109.167	C3	C4	C5	112.581
C3	C4	H16	110.004	C3	C4	H17	110.004
C4	C3	H14	109.550	C4	C3	H15	109.550
C4	C5	C6	113.087	C4	C5	H18	111.379
C4	C5	H19	111.379	C5	C4	H16	109.152
C5	C4	H17	109.152	C5	C6	O7	111.534
C5	C6	O8	126.080	C6	C5	H18	107.673
C6	C5	H19	107.673	C6	O7	H20	105.673
O7	C6	O8	122.386	H9	C1	H10	107.685
H9	C1	H11	107.685	H10	C1	H11	107.480
H12	C2	H13	105.981	H14	C3	H15	105.894
H16	C4	H17	105.711	H18	C5	H19	105.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.521
2	C	-0.318
3	C	-0.316
4	C	-0.317
5	C	-0.430
6	C	0.591
7	O	-0.586
8	O	-0.467
9	H	0.173
10	H	0.169
11	H	0.169
12	H	0.166
13	H	0.166
14	H	0.159
15	H	0.159
16	H	0.182
17	H	0.182
18	H	0.206
19	H	0.206
20	H	0.424

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

	x	y	z	Total
	0.868	-1.090	0.000	1.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.683	5.372	0.000
y	5.372	-49.554	0.000
z	0.000	0.000	-48.351

Traceless
	x	y	z
x	-0.730	5.372	0.000
y	5.372	-0.537	0.000
z	0.000	0.000	1.268

Polar
3z²-r²	2.535
x²-y²	-0.129
xy	5.372
xz	0.000
yz	0.000

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

	x	y	z
x	11.843	1.242	0.000
y	1.242	10.563	0.000
z	0.000	0.000	8.123

<r²> (average value of r²) Å²

<r²>	507.417
(<r²>)^1/2	22.526

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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