CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-385.241181
Energy at 298.15K	-385.254941
HF Energy	-383.978158
Nuclear repulsion energy	370.088803

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3559	72.69
2	A	3211	3016	33.11
3	A	3207	3012	49.99
4	A	3192	2998	32.30
5	A	3172	2979	4.58
6	A	3164	2971	16.09
7	A	3138	2947	5.58
8	A	3129	2939	32.51
9	A	3121	2931	1.47
10	A	3113	2924	35.07
11	A	3109	2920	30.46
12	A	3090	2902	15.89
13	A	1813	1703	248.22
14	A	1555	1460	7.91
15	A	1546	1452	8.12
16	A	1545	1451	2.98
17	A	1535	1442	0.47
18	A	1531	1438	0.21
19	A	1505	1414	13.06
20	A	1461	1372	24.72
21	A	1456	1368	14.38
22	A	1438	1351	18.13
23	A	1385	1301	44.78
24	A	1359	1276	1.04
25	A	1351	1269	0.06
26	A	1322	1242	12.69
27	A	1319	1239	0.00
28	A	1278	1200	3.05
29	A	1258	1182	0.09
30	A	1181	1110	103.48
31	A	1157	1086	0.59
32	A	1143	1074	167.12
33	A	1113	1046	12.74
34	A	1100	1033	14.32
35	A	1056	992	19.36
36	A	996	935	0.23
37	A	944	886	1.59
38	A	892	838	1.48
39	A	875	822	3.29
40	A	783	735	1.52
41	A	746	700	5.05
42	A	645	606	95.12
43	A	634	595	22.69
44	A	520	489	30.74
45	A	514	483	24.02
46	A	412	386	0.83
47	A	312	293	2.18
48	A	255	240	0.01
49	A	228	214	1.91
50	A	138	130	0.03
51	A	107	101	0.18
52	A	98	92	0.80
53	A	58	54	0.23
54	A	25	24	0.12

Unscaled Zero Point Vibrational Energy (zpe) 39510.5 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 37108.3 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 MP2=FULL/6-31+G**

A	B	C
0.24495	0.02178	0.02038

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.052	-0.225	0.000
C2	2.725	0.523	-0.000
C3	1.521	-0.413	0.000
C4	0.190	0.329	-0.000
C5	-0.995	-0.624	0.000
C6	-2.322	0.083	-0.000
O7	-3.357	-0.805	0.000
O8	-2.497	1.291	-0.000
H9	4.897	0.462	-0.000
H10	4.138	-0.862	0.881
H11	4.138	-0.862	-0.880
H12	2.669	1.174	-0.876
H13	2.669	1.174	0.875
H14	1.575	-1.066	0.877
H15	1.575	-1.066	-0.876
H16	0.129	0.980	-0.874
H17	0.129	0.980	0.873
H18	-0.973	-1.281	0.872
H19	-0.973	-1.282	-0.872
H20	-4.172	-0.275	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		1.5239	2.5378	3.9018	5.0630	6.3820	7.4315	6.7222	1.0890	1.0900	1.0900	2.1535	2.1535	2.7593	2.7593	4.1963	4.1963	5.2089	5.2089	8.2244
C2	1.5239		1.5245	2.5421	3.8925	5.0661	6.2246	5.2776	2.1728	2.1656	2.1656	1.0926	1.0926	2.1484	2.1484	2.7767	2.7768	4.2061	4.2061	6.9427
C3	2.5378	1.5245		1.5241	2.5252	3.8756	4.8937	4.3646	3.4870	2.7969	2.7969	2.1457	2.1457	1.0944	1.0944	2.1547	2.1547	2.7817	2.7817	5.6950
C4	3.9018	2.5421	1.5241		1.5206	2.5243	3.7235	2.8539	4.7085	4.2164	4.2164	2.7619	2.7619	2.1521	2.1521	1.0913	1.0913	2.1695	2.1695	4.4037
C5	5.0630	3.8925	2.5252	1.5206		1.5039	2.3685	2.4336	5.9910	5.2133	5.2133	4.1746	4.1746	2.7509	2.7509	2.1445	2.1445	1.0923	1.0923	3.1960
C6	6.3820	5.0661	3.8756	2.5243	1.5039		1.3635	1.2203	7.2289	6.5880	6.5880	5.1840	5.1840	4.1564	4.1564	2.7524	2.7524	2.1077	2.1077	1.8841
O7	7.4315	6.2246	4.8937	3.7235	2.3685	1.3635		2.2657	8.3500	7.5462	7.5462	6.4028	6.4029	5.0154	5.0154	4.0123	4.0123	2.5821	2.5820	0.9723
O8	6.7222	5.2776	4.3646	2.8539	2.4336	1.2203	2.2657		7.4397	7.0304	7.0305	5.2411	5.2410	4.7854	4.7855	2.7847	2.7845	3.1143	3.1144	2.2936
H9	1.0890	2.1728	3.4870	4.7085	5.9910	7.2289	8.3500	7.4397		1.7621	1.7621	2.4968	2.4968	3.7604	3.7604	4.8747	4.8747	6.1853	6.1853	9.0986
H10	1.0900	2.1656	2.7969	4.2164	5.2133	6.5880	7.5462	7.0304	1.7621		1.7615	3.0636	2.5102	2.5713	3.1145	4.7477	4.4117	5.1284	5.4196	8.3769
H11	1.0900	2.1656	2.7969	4.2164	5.2133	6.5880	7.5462	7.0305	1.7621	1.7615		2.5102	3.0636	3.1145	2.5713	4.4117	4.7477	5.4196	5.1284	8.3769
H12	2.1535	1.0926	2.1457	2.7619	4.1746	5.1840	6.4028	5.2411	2.4968	3.0636	2.5102		1.7511	3.0475	2.4934	2.5479	3.0906	4.7279	4.3932	7.0479
H13	2.1535	1.0926	2.1457	2.7619	4.1746	5.1840	6.4029	5.2410	2.4968	2.5102	3.0636	1.7511		2.4934	3.0475	3.0906	2.5479	4.3932	4.7279	7.0478
H14	2.7593	2.1484	1.0944	2.1521	2.7509	4.1564	5.0154	4.7854	3.7604	2.5713	3.1145	3.0475	2.4934		1.7534	3.0561	2.5052	2.5571	3.0978	5.8666
H15	2.7593	2.1484	1.0944	2.1521	2.7509	4.1564	5.0154	4.7855	3.7604	3.1145	2.5713	2.4934	3.0475	1.7534		2.5052	3.0561	3.0978	2.5571	5.8666
H16	4.1963	2.7767	2.1547	1.0913	2.1445	2.7524	4.0123	2.7847	4.8747	4.7477	4.4117	2.5479	3.0906	3.0561	2.5052		1.7474	3.0620	2.5157	4.5648
H17	4.1963	2.7768	2.1547	1.0913	2.1445	2.7524	4.0123	2.7845	4.8747	4.4117	4.7477	3.0906	2.5479	2.5052	3.0561	1.7474		2.5157	3.0620	4.5647
H18	5.2089	4.2061	2.7817	2.1695	1.0923	2.1077	2.5821	3.1143	6.1853	5.1284	5.4196	4.7279	4.3932	2.5571	3.0978	3.0620	2.5157		1.7438	3.4646
H19	5.2089	4.2061	2.7817	2.1695	1.0923	2.1077	2.5820	3.1144	6.1853	5.4196	5.1284	4.3932	4.7279	3.0978	2.5571	2.5157	3.0620	1.7438		3.4646
H20	8.2244	6.9427	5.6950	4.4037	3.1960	1.8841	0.9723	2.2936	9.0986	8.3769	8.3769	7.0479	7.0478	5.8666	5.8666	4.5648	4.5647	3.4646	3.4646

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	112.716	C1	C2	H12	109.681
C1	C2	H13	109.681	C2	C1	H9	111.433
C2	C1	H10	110.796	C2	C1	H11	110.796
C2	C3	C4	112.990	C2	C3	H14	109.138
C2	C3	H15	109.138	C3	C2	H12	109.029
C3	C2	H13	109.029	C3	C4	C5	112.070
C3	C4	H16	109.839	C3	C4	H17	109.839
C4	C3	H14	109.447	C4	C3	H15	109.448
C4	C5	C6	113.152	C4	C5	H18	111.206
C4	C5	H19	111.207	C5	C4	H16	109.277
C5	C4	H17	109.277	C5	C6	O7	111.289
C5	C6	O8	126.266	C6	C5	H18	107.494
C6	C5	H19	107.494	C6	O7	H20	106.333
O7	C6	O8	122.445	H9	C1	H10	107.929
H9	C1	H11	107.929	H10	C1	H11	107.815
H12	C2	H13	106.511	H14	C3	H15	106.470
H16	C4	H17	106.374	H18	C5	H19	105.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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