CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-385.886955
Energy at 298.15K	-385.900455
HF Energy	-385.886955
Nuclear repulsion energy	367.004124

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3632	3591	40.79
2	A	3052	3017	36.03
3	A	3044	3009	58.25
4	A	3032	2998	32.58
5	A	3008	2974	3.13
6	A	3000	2966	17.92
7	A	2985	2951	38.62
8	A	2974	2940	3.21
9	A	2973	2939	5.58
10	A	2970	2936	43.61
11	A	2960	2927	33.12
12	A	2941	2908	16.76
13	A	1761	1741	270.61
14	A	1464	1448	9.88
15	A	1455	1438	9.87
16	A	1455	1438	3.39
17	A	1444	1427	0.56
18	A	1440	1423	0.25
19	A	1410	1394	16.56
20	A	1372	1356	31.97
21	A	1365	1349	18.63
22	A	1355	1339	7.56
23	A	1312	1297	36.03
24	A	1293	1278	0.89
25	A	1285	1270	0.10
26	A	1259	1244	2.55
27	A	1250	1236	0.02
28	A	1215	1201	8.88
29	A	1183	1170	0.02
30	A	1121	1108	129.56
31	A	1094	1082	0.58
32	A	1085	1072	120.01
33	A	1053	1041	11.21
34	A	1045	1033	11.20
35	A	1001	989	18.02
36	A	943	933	0.14
37	A	896	885	5.22
38	A	849	839	2.46
39	A	828	819	5.06
40	A	743	734	2.07
41	A	713	705	9.53
42	A	646	639	83.34
43	A	608	601	20.28
44	A	507	501	22.72
45	A	492	487	23.26
46	A	393	388	0.92
47	A	298	294	1.78
48	A	240	238	0.01
49	A	217	215	1.95
50	A	139	137	0.03
51	A	116	115	0.20
52	A	94	93	0.97
53	A	60	59	0.09
54	A	36	36	0.27

Unscaled Zero Point Vibrational Energy (zpe) 37550.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 37122.3 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/6-31+G**

A	B	C
0.24258	0.02135	0.01999

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.092	-0.223	0.000
C2	2.752	0.523	-0.000
C3	1.536	-0.415	0.000
C4	0.193	0.329	-0.000
C5	-1.007	-0.622	0.000
C6	-2.346	0.085	-0.000
O7	-3.384	-0.810	0.000
O8	-2.529	1.294	-0.000
H9	4.944	0.476	-0.000
H10	4.190	-0.869	0.891
H11	4.190	-0.869	-0.890
H12	2.697	1.187	-0.884
H13	2.697	1.187	0.883
H14	1.590	-1.081	0.885
H15	1.590	-1.081	-0.884
H16	0.130	0.993	-0.881
H17	0.130	0.993	0.881
H18	-0.986	-1.295	0.878
H19	-0.986	-1.295	-0.878
H20	-4.203	-0.270	-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		1.5339	2.5635	3.9379	5.1143	6.4450	7.4984	6.7926	1.1027	1.1042	1.1042	2.1715	2.1715	2.7887	2.7887	4.2370	4.2370	5.2630	5.2630	8.2948
C2	1.5339		1.5359	2.5661	3.9290	5.1162	6.2784	5.3367	2.1931	2.1905	2.1905	1.1067	1.1067	2.1688	2.1688	2.8054	2.8054	4.2477	4.2477	6.9995
C3	2.5635	1.5359		1.5351	2.5508	3.9133	4.9349	4.4093	3.5234	2.8361	2.8361	2.1673	2.1673	1.1084	1.1084	2.1759	2.1759	2.8109	2.8109	5.7402
C4	3.9379	2.5661	1.5351		1.5310	2.5504	3.7535	2.8879	4.7537	4.2665	4.2665	2.7907	2.7907	2.1731	2.1731	1.1050	1.1050	2.1903	2.1904	4.4363
C5	5.1143	3.9290	2.5508	1.5310		1.5140	2.3841	2.4473	6.0517	5.2780	5.2780	4.2158	4.2158	2.7815	2.7815	2.1627	2.1627	1.1065	1.1065	3.2153
C6	6.4450	5.1162	3.9133	2.5504	1.5140		1.3705	1.2234	7.3006	6.6644	6.6644	5.2371	5.2370	4.1989	4.1990	2.7805	2.7804	2.1272	2.1272	1.8906
O7	7.4984	6.2784	4.9349	3.7535	2.3841	1.3705		2.2715	8.4266	7.6256	7.6255	6.4610	6.4610	5.0588	5.0588	4.0465	4.0465	2.5993	2.5992	0.9816
O8	6.7926	5.3367	4.4093	2.8879	2.4473	1.2234	2.2715		7.5180	7.1143	7.1144	5.3014	5.3014	4.8363	4.8363	2.8174	2.8173	3.1397	3.1398	2.2909
H9	1.1027	2.1931	3.5234	4.7537	6.0517	7.3006	8.4266	7.5180		1.7810	1.7810	2.5171	2.5171	3.8024	3.8024	4.9214	4.9214	6.2507	6.2507	9.1775
H10	1.1042	2.1905	2.8361	4.2665	5.2780	6.6644	7.6256	7.1143	1.7810		1.7805	3.0988	2.5409	2.6083	3.1548	4.8048	4.4664	5.1927	5.4856	8.4609
H11	1.1042	2.1905	2.8361	4.2665	5.2780	6.6644	7.6255	7.1144	1.7810	1.7805		2.5409	3.0988	3.1548	2.6083	4.4664	4.8048	5.4855	5.1928	8.4609
H12	2.1715	1.1067	2.1673	2.7907	4.2158	5.2371	6.4610	5.3014	2.5171	3.0988	2.5409		1.7671	3.0815	2.5238	2.5744	3.1211	4.7777	4.4411	7.1072
H13	2.1715	1.1067	2.1673	2.7907	4.2158	5.2370	6.4610	5.3014	2.5171	2.5409	3.0988	1.7671		2.5238	3.0815	3.1211	2.5744	4.4411	4.7777	7.1073
H14	2.7887	2.1688	1.1084	2.1731	2.7815	4.1989	5.0588	4.8363	3.8024	2.6083	3.1548	3.0815	2.5238		1.7690	3.0903	2.5364	2.5844	3.1282	5.9159
H15	2.7887	2.1688	1.1084	2.1731	2.7815	4.1990	5.0588	4.8363	3.8024	3.1548	2.6083	2.5238	3.0815	1.7690		2.5364	3.0903	3.1282	2.5845	5.9159
H16	4.2370	2.8054	2.1759	1.1050	2.1627	2.7805	4.0465	2.8174	4.9214	4.8048	4.4664	2.5744	3.1211	3.0903	2.5364		1.7619	3.0943	2.5457	4.5984
H17	4.2370	2.8054	2.1759	1.1050	2.1627	2.7804	4.0465	2.8173	4.9214	4.4664	4.8048	3.1211	2.5744	2.5364	3.0903	1.7619		2.5457	3.0943	4.5984
H18	5.2630	4.2477	2.8109	2.1903	1.1065	2.1272	2.5993	3.1397	6.2507	5.1927	5.4855	4.7777	4.4411	2.5844	3.1282	3.0943	2.5457		1.7560	3.4890
H19	5.2630	4.2477	2.8109	2.1904	1.1065	2.1272	2.5992	3.1398	6.2507	5.4856	5.1928	4.4411	4.7777	3.1282	2.5845	2.5457	3.0943	1.7560		3.4890
H20	8.2948	6.9995	5.7402	4.4363	3.2153	1.8906	0.9816	2.2909	9.1775	8.4609	8.4609	7.1072	7.1073	5.9159	5.9159	4.5984	4.5984	3.4890	3.4890

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	113.249	C1	C2	H12	109.575
C1	C2	H13	109.575	C2	C1	H9	111.519
C2	C1	H10	111.219	C2	C1	H11	111.219
C2	C3	C4	113.358	C2	C3	H14	109.140
C2	C3	H15	109.140	C3	C2	H12	109.119
C3	C2	H13	109.119	C3	C4	C5	112.594
C3	C4	H16	109.944	C3	C4	H17	109.944
C4	C3	H14	109.524	C4	C3	H15	109.524
C4	C5	C6	113.767	C4	C5	H18	111.271
C4	C5	H19	111.271	C5	C4	H16	109.194
C5	C4	H17	109.194	C5	C6	O7	111.392
C5	C6	O8	126.442	C6	C5	H18	107.516
C6	C5	H19	107.517	C6	O7	H20	105.801
O7	C6	O8	122.166	H9	C1	H10	107.607
H9	C1	H11	107.607	H10	C1	H11	107.470
H12	C2	H13	105.943	H14	C3	H15	105.881
H16	C4	H17	105.737	H18	C5	H19	105.026

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.729
2	C	-0.150
3	C	-0.355
4	C	-0.191
5	C	-0.577
6	C	0.540
7	O	-0.401
8	O	-0.425
9	H	0.169
10	H	0.168
11	H	0.168
12	H	0.167
13	H	0.167
14	H	0.162
15	H	0.162
16	H	0.182
17	H	0.182
18	H	0.200
19	H	0.200
20	H	0.362

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

	x	y	z	Total
	0.479	-1.437	0.000	1.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.460	3.090	-0.000
y	3.090	-56.428	0.001
z	-0.000	0.001	-49.966

Traceless
	x	y	z
x	5.737	3.090	-0.000
y	3.090	-7.715	0.001
z	-0.000	0.001	1.978

Polar
3z²-r²	3.957
x²-y²	8.968
xy	3.090
xz	-0.000
yz	0.001

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

	x	y	z
x	15.242	0.013	0.000
y	0.013	12.017	-0.000
z	0.000	-0.000	9.577

<r²> (average value of r²) Å²

<r²>	517.681
(<r²>)^1/2	22.753

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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

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