CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-384.581479
Energy at 298.15K	-384.595266
HF Energy	-383.768516
Nuclear repulsion energy	364.542685

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 MP2=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3414	34.49
2	A	3140	2984	39.33
3	A	3138	2981	64.87
4	A	3122	2966	38.68
5	A	3101	2946	8.03
6	A	3089	2935	15.98
7	A	3067	2914	28.54
8	A	3063	2911	4.09
9	A	3059	2906	7.58
10	A	3054	2901	30.10
11	A	3044	2892	32.23
12	A	3026	2875	14.02
13	A	1711	1626	141.68
14	A	1584	1505	7.21
15	A	1574	1495	2.22
16	A	1574	1495	6.70
17	A	1565	1487	1.39
18	A	1561	1483	0.33
19	A	1545	1468	16.06
20	A	1485	1411	2.59
21	A	1449	1377	21.95
22	A	1441	1369	2.11
23	A	1403	1333	34.12
24	A	1375	1306	0.82
25	A	1367	1299	0.02
26	A	1346	1279	16.62
27	A	1340	1273	0.01
28	A	1304	1239	0.09
29	A	1290	1225	0.01
30	A	1186	1126	0.72
31	A	1172	1113	35.50
32	A	1117	1061	157.59
33	A	1101	1046	6.27
34	A	1075	1022	92.63
35	A	1029	978	59.23
36	A	1021	970	0.09
37	A	939	893	0.27
38	A	897	852	3.08
39	A	871	828	4.68
40	A	796	756	0.70
41	A	750	712	6.65
42	A	648	615	159.97
43	A	622	591	18.07
44	A	532	505	24.16
45	A	510	484	30.90
46	A	412	392	0.85
47	A	307	292	2.95
48	A	249	236	0.01
49	A	230	218	1.70
50	A	136	130	0.01
51	A	113	107	0.17
52	A	99	94	0.63
53	A	56	53	0.11
54	A	38	36	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39157.0 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 37203.0 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 MP2=FULL/6-31G

A	B	C
0.23636	0.02117	0.01979

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.111	-0.229	0.000
C2	2.763	0.526	-0.000
C3	1.542	-0.422	0.000
C4	0.192	0.332	-0.000
C5	-1.012	-0.631	0.000
C6	-2.343	0.088	-0.000
O7	-3.412	-0.822	0.000
O8	-2.528	1.324	-0.000
H9	4.959	0.470	-0.000
H10	4.198	-0.870	0.890
H11	4.198	-0.870	-0.889
H12	2.707	1.183	-0.884
H13	2.707	1.183	0.883
H14	1.594	-1.080	0.885
H15	1.594	-1.080	-0.885
H16	0.134	0.989	-0.882
H17	0.134	0.990	0.881
H18	-0.983	-1.293	0.881
H19	-0.983	-1.293	-0.880
H20	-4.264	-0.327	-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		1.5453	2.5769	3.9591	5.1390	6.4620	7.5464	6.8180	1.0988	1.0998	1.0997	2.1790	2.1790	2.8003	2.8003	4.2521	4.2521	5.2784	5.2784	8.3761
C2	1.5453		1.5464	2.5784	3.9488	5.1251	6.3206	5.3506	2.1965	2.1908	2.1908	1.1025	1.1025	2.1748	2.1748	2.8114	2.8114	4.2570	4.2570	7.0792
C3	2.5769	1.5464		1.5458	2.5621	3.9178	4.9696	4.4277	3.5319	2.8371	2.8371	2.1713	2.1713	1.1041	1.1041	2.1794	2.1794	2.8124	2.8124	5.8066
C4	3.9591	2.5784	1.5458		1.5423	2.5470	3.7843	2.8949	4.7689	4.2759	4.2759	2.7979	2.7979	2.1779	2.1779	1.1011	1.1011	2.1905	2.1905	4.5050
C5	5.1390	3.9488	2.5621	1.5423		1.5128	2.4075	2.4737	6.0717	5.2908	5.2908	4.2312	4.2312	2.7887	2.7887	2.1721	2.1721	1.1016	1.1016	3.2665
C6	6.4620	5.1251	3.9178	2.5470	1.5128		1.4033	1.2498	7.3121	6.6703	6.6703	5.2424	5.2423	4.2010	4.2010	2.7797	2.7797	2.1282	2.1283	1.9656
O7	7.5464	6.3206	4.9696	3.7843	2.4075	1.4033		2.3205	8.4700	7.6619	7.6618	6.4992	6.4992	5.0903	5.0903	4.0782	4.0782	2.6258	2.6257	0.9853
O8	6.8180	5.3506	4.4277	2.8949	2.4737	1.2498	2.3205		7.5352	7.1300	7.1300	5.3104	5.3104	4.8528	4.8529	2.8237	2.8236	3.1633	3.1633	2.3963
H9	1.0988	2.1965	3.5319	4.7689	6.0717	7.3121	8.4700	7.5352		1.7792	1.7792	2.5224	2.5224	3.8087	3.8087	4.9323	4.9323	6.2606	6.2606	9.2577
H10	1.0998	2.1908	2.8371	4.2759	5.2908	6.6703	7.6619	7.1300	1.7792		1.7792	3.0957	2.5376	2.6122	3.1579	4.8073	4.4692	5.1986	5.4916	8.5262
H11	1.0997	2.1908	2.8371	4.2759	5.2908	6.6703	7.6618	7.1300	1.7792	1.7792		2.5376	3.0957	3.1579	2.6122	4.4692	4.8073	5.4916	5.1986	8.5262
H12	2.1790	1.1025	2.1713	2.7979	4.2312	5.2424	6.4992	5.3104	2.5224	3.0957	2.5376		1.7673	3.0802	2.5219	2.5800	3.1260	4.7813	4.4440	7.1874
H13	2.1790	1.1025	2.1713	2.7979	4.2312	5.2423	6.4992	5.3104	2.5224	2.5376	3.0957	1.7673		2.5219	3.0802	3.1260	2.5800	4.4440	4.7813	7.1875
H14	2.8003	2.1748	1.1041	2.1779	2.7887	4.2010	5.0903	4.8528	3.8087	2.6122	3.1579	3.0802	2.5219		1.7697	3.0879	2.5329	2.5864	3.1314	5.9726
H15	2.8003	2.1748	1.1041	2.1779	2.7887	4.2010	5.0903	4.8529	3.8087	3.1579	2.6122	2.5219	3.0802	1.7697		2.5329	3.0879	3.1314	2.5864	5.9726
H16	4.2521	2.8114	2.1794	1.1011	2.1721	2.7797	4.0782	2.8237	4.9323	4.8073	4.4692	2.5800	3.1260	3.0879	2.5329		1.7628	3.0924	2.5415	4.6751
H17	4.2521	2.8114	2.1794	1.1011	2.1721	2.7797	4.0782	2.8236	4.9323	4.4692	4.8073	3.1260	2.5800	2.5329	3.0879	1.7628		2.5415	3.0924	4.6752
H18	5.2784	4.2570	2.8124	2.1905	1.1016	2.1282	2.6258	3.1633	6.2606	5.1986	5.4916	4.7813	4.4440	2.5864	3.1314	3.0924	2.5415		1.7606	3.5315
H19	5.2784	4.2570	2.8124	2.1905	1.1016	2.1283	2.6257	3.1633	6.2606	5.4916	5.1986	4.4440	4.7813	3.1314	2.5864	2.5415	3.0924	1.7606		3.5315
H20	8.3761	7.0792	5.8066	4.5050	3.2665	1.9656	0.9853	2.3963	9.2577	8.5262	8.5262	7.1874	7.1875	5.9726	5.9726	4.6751	4.6752	3.5315	3.5315

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	112.914	C1	C2	H12	109.631
C1	C2	H13	109.631	C2	C1	H9	111.223
C2	C1	H10	110.715	C2	C1	H11	110.715
C2	C3	C4	112.992	C2	C3	H14	109.135
C2	C3	H15	109.135	C3	C2	H12	108.956
C3	C2	H13	108.956	C3	C4	C5	112.136
C3	C4	H16	109.712	C3	C4	H17	109.712
C4	C3	H14	109.419	C4	C3	H15	109.419
C4	C5	C6	112.955	C4	C5	H18	110.793
C4	C5	H19	110.793	C5	C4	H16	109.380
C5	C4	H17	109.380	C5	C6	O7	111.237
C5	C6	O8	126.870	C6	C5	H18	107.955
C6	C5	H19	107.955	C6	O7	H20	109.508
O7	C6	O8	121.893	H9	C1	H10	108.045
H9	C1	H11	108.045	H10	C1	H11	107.976
H12	C2	H13	106.548	H14	C3	H15	106.535
H16	C4	H17	106.352	H18	C5	H19	106.097

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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