CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-386.268403
Energy at 298.15K	-386.281931
HF Energy	-386.268403
Nuclear repulsion energy	365.878495

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3559	3550	12.58
2	A	3009	3001	54.77
3	A	3005	2997	124.61
4	A	2998	2990	22.75
5	A	2971	2964	1.07
6	A	2964	2956	56.27
7	A	2961	2954	19.93
8	A	2952	2945	2.34
9	A	2949	2942	46.66
10	A	2936	2929	4.52
11	A	2936	2928	34.40
12	A	2920	2912	14.04
13	A	1746	1741	233.98
14	A	1493	1489	8.63
15	A	1483	1479	8.05
16	A	1482	1479	2.83
17	A	1470	1466	0.72
18	A	1464	1460	0.30
19	A	1441	1437	14.85
20	A	1390	1387	1.32
21	A	1375	1371	19.24
22	A	1365	1361	1.72
23	A	1329	1326	22.37
24	A	1318	1314	0.74
25	A	1313	1309	0.09
26	A	1287	1284	0.49
27	A	1274	1270	0.03
28	A	1244	1241	12.02
29	A	1203	1200	0.05
30	A	1117	1114	0.63
31	A	1113	1111	105.50
32	A	1076	1074	170.98
33	A	1028	1025	0.70
34	A	1020	1017	26.92
35	A	978	976	21.26
36	A	962	959	0.22
37	A	889	887	2.26
38	A	842	840	5.04
39	A	832	829	2.56
40	A	751	749	3.76
41	A	717	715	12.26
42	A	668	667	90.00
43	A	612	610	21.49
44	A	513	511	19.67
45	A	492	491	22.37
46	A	395	394	0.80
47	A	294	293	1.64
48	A	238	237	0.00
49	A	221	220	1.82
50	A	136	136	0.02
51	A	114	114	0.18
52	A	96	96	0.82
53	A	59	59	0.04
54	A	36	36	0.21

Unscaled Zero Point Vibrational Energy (zpe) 37514.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 37420.8 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 BLYP/6-311G*

A	B	C
0.24231	0.02114	0.01980

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.115	-0.221	0.000
C2	2.765	0.524	-0.000
C3	1.543	-0.420	0.000
C4	0.193	0.326	-0.000
C5	-1.016	-0.627	0.000
C6	-2.359	0.092	-0.000
O7	-3.400	-0.809	0.000
O8	-2.540	1.295	-0.000
H9	4.962	0.482	-0.000
H10	4.220	-0.864	0.888
H11	4.220	-0.864	-0.887
H12	2.712	1.187	-0.881
H13	2.712	1.187	0.880
H14	1.598	-1.085	0.882
H15	1.598	-1.085	-0.881
H16	0.130	0.989	-0.878
H17	0.130	0.989	0.877
H18	-0.996	-1.298	0.875
H19	-0.996	-1.298	-0.875
H20	-4.222	-0.274	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		1.5417	2.5797	3.9607	5.1477	6.4820	7.5383	6.8256	1.1003	1.1014	1.1014	2.1743	2.1743	2.8036	2.8036	4.2564	4.2564	5.2966	5.2966	8.3379
C2	1.5417		1.5441	2.5803	3.9528	5.1425	6.3077	5.3609	2.1967	2.1977	2.1977	1.1038	1.1038	2.1741	2.1741	2.8163	2.8163	4.2701	4.2701	7.0331
C3	2.5797	1.5441		1.5432	2.5680	3.9360	4.9586	4.4289	3.5354	2.8545	2.8545	2.1735	2.1735	1.1052	1.1052	2.1804	2.1804	2.8260	2.8260	5.7677
C4	3.9607	2.5803	1.5432		1.5392	2.5623	3.7675	2.8992	4.7717	4.2922	4.2922	2.8041	2.8041	2.1777	2.1777	1.1017	1.1017	2.1948	2.1948	4.4556
C5	5.1477	3.9528	2.5680	1.5392		1.5232	2.3906	2.4528	6.0800	5.3161	5.3161	4.2384	4.2384	2.7966	2.7966	2.1669	2.1669	1.1032	1.1032	3.2255
C6	6.4820	5.1425	3.9360	2.5623	1.5232		1.3769	1.2166	7.3311	6.7070	6.7070	5.2618	5.2618	4.2215	4.2215	2.7875	2.7875	2.1347	2.1347	1.8990
O7	7.5383	6.3077	4.9586	3.7675	2.3906	1.3769		2.2734	8.4607	7.6715	7.6715	6.4894	6.4894	5.0826	5.0826	4.0576	4.0576	2.6045	2.6045	0.9813
O8	6.8256	5.3609	4.4289	2.8992	2.4528	1.2166	2.2734		7.5453	7.1514	7.1515	5.3259	5.3258	4.8541	4.8542	2.8270	2.8268	3.1425	3.1426	2.3009
H9	1.1003	2.1967	3.5354	4.7717	6.0800	7.3311	8.4607	7.5453		1.7753	1.7753	2.5168	2.5168	3.8140	3.8140	4.9368	4.9368	6.2795	6.2795	9.2152
H10	1.1014	2.1977	2.8545	4.2922	5.3161	6.7070	7.6715	7.1514	1.7753		1.7754	3.0998	2.5461	2.6310	3.1705	4.8247	4.4902	5.2340	5.5229	8.5093
H11	1.1014	2.1977	2.8545	4.2922	5.3161	6.7070	7.6715	7.1515	1.7753	1.7754		2.5461	3.0998	3.1705	2.6310	4.4902	4.8247	5.5229	5.2340	8.5093
H12	2.1743	1.1038	2.1735	2.8041	4.2384	5.2618	6.4894	5.3259	2.5168	3.0998	2.5461		1.7611	3.0832	2.5302	2.5893	3.1297	4.7966	4.4638	7.1409
H13	2.1743	1.1038	2.1735	2.8041	4.2384	5.2618	6.4894	5.3258	2.5168	2.5461	3.0998	1.7611		2.5302	3.0832	3.1297	2.5893	4.4638	4.7966	7.1409
H14	2.8036	2.1741	1.1052	2.1777	2.7966	4.2215	5.0826	4.8541	3.8140	2.6310	3.1705	3.0832	2.5302		1.7627	3.0903	2.5410	2.6029	3.1401	5.9424
H15	2.8036	2.1741	1.1052	2.1777	2.7966	4.2215	5.0826	4.8542	3.8140	3.1705	2.6310	2.5302	3.0832	1.7627		2.5410	3.0903	3.1401	2.6030	5.9424
H16	4.2564	2.8163	2.1804	1.1017	2.1669	2.7875	4.0576	2.8270	4.9368	4.8247	4.4902	2.5893	3.1297	3.0903	2.5410		1.7550	3.0939	2.5496	4.6162
H17	4.2564	2.8163	2.1804	1.1017	2.1669	2.7875	4.0576	2.8268	4.9368	4.4902	4.8247	3.1297	2.5893	2.5410	3.0903	1.7550		2.5496	3.0939	4.6162
H18	5.2966	4.2701	2.8260	2.1948	1.1032	2.1347	2.6045	3.1425	6.2795	5.2340	5.5229	4.7966	4.4638	2.6029	3.1401	3.0939	2.5496		1.7502	3.4963
H19	5.2966	4.2701	2.8260	2.1948	1.1032	2.1347	2.6045	3.1426	6.2795	5.5229	5.2340	4.4638	4.7966	3.1401	2.6030	2.5496	3.0939	1.7502		3.4963
H20	8.3379	7.0331	5.7677	4.4556	3.2255	1.8990	0.9813	2.3009	9.2152	8.5093	8.5093	7.1409	7.1409	5.9424	5.9424	4.6162	4.6162	3.4963	3.4963

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	113.437	C1	C2	H12	109.437
C1	C2	H13	109.437	C2	C1	H9	111.405
C2	C1	H10	111.419	C2	C1	H11	111.419
C2	C3	C4	113.396	C2	C3	H14	109.179
C2	C3	H15	109.179	C3	C2	H12	109.209
C3	C2	H13	109.209	C3	C4	C5	112.838
C3	C4	H16	109.924	C3	C4	H17	109.925
C4	C3	H14	109.513	C4	C3	H15	109.513
C4	C5	C6	113.582	C4	C5	H18	111.248
C4	C5	H19	111.249	C5	C4	H16	109.151
C5	C4	H17	109.151	C5	C6	O7	110.939
C5	C6	O8	126.713	C6	C5	H18	107.663
C6	C5	H19	107.663	C6	O7	H20	106.062
O7	C6	O8	122.348	H9	C1	H10	107.482
H9	C1	H11	107.482	H10	C1	H11	107.416
H12	C2	H13	105.832	H14	C3	H15	105.780
H16	C4	H17	105.592	H18	C5	H19	104.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.584
2	C	-0.367
3	C	-0.369
4	C	-0.371
5	C	-0.474
6	C	0.385
7	O	-0.470
8	O	-0.295
9	H	0.198
10	H	0.192
11	H	0.192
12	H	0.189
13	H	0.189
14	H	0.184
15	H	0.184
16	H	0.201
17	H	0.201
18	H	0.224
19	H	0.224
20	H	0.368

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

	x	y	z	Total
	0.212	-1.244	0.000	1.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.960	2.569	-0.001
y	2.569	-56.131	0.001
z	-0.001	0.001	-49.825

Traceless
	x	y	z
x	6.018	2.569	-0.001
y	2.569	-7.739	0.001
z	-0.001	0.001	1.721

Polar
3z²-r²	3.443
x²-y²	9.171
xy	2.569
xz	-0.001
yz	0.001

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

	x	y	z
x	14.577	0.083	0.000
y	0.083	10.911	-0.000
z	0.000	-0.000	8.907

<r²> (average value of r²) Å²

<r²>	522.168
(<r²>)^1/2	22.851

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

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

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