CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-384.878302
Energy at 298.15K	-384.892390
HF Energy	-383.950129
Nuclear repulsion energy	371.784544

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3623	93.76
2	A	3252	3004	40.35
3	A	3248	3001	97.26
4	A	3244	2996	7.67
5	A	3221	2975	0.79
6	A	3208	2964	19.36
7	A	3194	2951	33.70
8	A	3186	2943	2.87
9	A	3184	2941	4.54
10	A	3173	2931	26.69
11	A	3168	2927	36.15
12	A	3153	2913	14.03
13	A	1980	1829	306.61
14	A	1620	1497	6.14
15	A	1610	1487	3.49
16	A	1607	1484	6.66
17	A	1600	1478	0.72
18	A	1599	1477	0.77
19	A	1575	1455	18.63
20	A	1551	1432	60.19
21	A	1529	1412	2.61
22	A	1517	1401	20.04
23	A	1462	1351	37.97
24	A	1422	1313	0.89
25	A	1416	1308	0.07
26	A	1404	1297	0.60
27	A	1379	1273	0.05
28	A	1350	1247	27.56
29	A	1314	1213	0.09
30	A	1262	1166	255.03
31	A	1218	1125	2.21
32	A	1207	1115	23.72
33	A	1143	1055	2.56
34	A	1133	1046	4.33
35	A	1091	1008	8.18
36	A	1040	961	0.92
37	A	981	906	3.72
38	A	932	861	1.02
39	A	914	844	7.84
40	A	813	751	5.32
41	A	770	712	10.00
42	A	699	646	115.10
43	A	676	624	38.94
44	A	553	510	25.54
45	A	537	496	23.55
46	A	428	395	1.36
47	A	322	298	1.91
48	A	264	243	0.00
49	A	239	221	2.31
50	A	147	135	0.02
51	A	121	112	0.14
52	A	103	95	0.94
53	A	62	57	0.10
54	A	45	42	0.31

Unscaled Zero Point Vibrational Energy (zpe) 40891.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 37771.9 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 CID/6-31G*

A	B	C
0.25044	0.02186	0.02048

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.048	-0.220	0.000
C2	2.719	0.522	-0.000
C3	1.518	-0.416	0.000
C4	0.187	0.325	-0.000
C5	-0.999	-0.625	0.000
C6	-2.322	0.083	-0.000
O7	-3.346	-0.784	0.000
O8	-2.489	1.270	-0.000
H9	4.887	0.472	-0.000
H10	4.142	-0.855	0.879
H11	4.142	-0.855	-0.879
H12	2.664	1.174	-0.872
H13	2.664	1.174	0.872
H14	1.572	-1.069	0.873
H15	1.572	-1.070	-0.872
H16	0.125	0.976	-0.870
H17	0.125	0.977	0.869
H18	-0.980	-1.283	0.868
H19	-0.980	-1.284	-0.868
H20	-4.157	-0.263	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		1.5223	2.5379	3.8992	5.0629	6.3776	7.4159	6.7044	1.0876	1.0885	1.0885	2.1489	2.1489	2.7594	2.7594	4.1928	4.1928	5.2120	5.2120	8.2051
C2	1.5223		1.5234	2.5390	3.8901	5.0599	6.2037	5.2607	2.1690	2.1664	2.1664	1.0903	1.0903	2.1467	2.1467	2.7732	2.7732	4.2060	4.2060	6.9200
C3	2.5379	1.5234		1.5229	2.5251	3.8725	4.8780	4.3468	3.4843	2.8017	2.8017	2.1454	2.1454	1.0916	1.0916	2.1530	2.1530	2.7829	2.7829	5.6768
C4	3.8992	2.5390	1.5229		1.5194	2.5210	3.7032	2.8379	4.7022	4.2193	4.2193	2.7601	2.7601	2.1502	2.1502	1.0884	1.0884	2.1684	2.1684	4.3836
C5	5.0629	3.8901	2.5251	1.5194		1.5015	2.3531	2.4110	5.9871	5.2199	5.2199	4.1732	4.1732	2.7508	2.7508	2.1410	2.1410	1.0896	1.0896	3.1790
C6	6.3776	5.0599	3.8725	2.5210	1.5015		1.3417	1.1983	7.2198	6.5906	6.5906	5.1785	5.1785	4.1542	4.1542	2.7462	2.7462	2.1035	2.1035	1.8670
O7	7.4159	6.2037	4.8780	3.7032	2.3531	1.3417		2.2255	8.3286	7.5397	7.5397	6.3813	6.3813	5.0034	5.0034	3.9877	3.9877	2.5699	2.5699	0.9632
O8	6.7044	5.2607	4.3468	2.8379	2.4110	1.1983	2.2255		7.4187	7.0178	7.0179	5.2272	5.2271	4.7671	4.7672	2.7699	2.7698	3.0905	3.0906	2.2657
H9	1.0876	2.1690	3.4843	4.7022	5.9871	7.2198	8.3286	7.4187		1.7579	1.7579	2.4885	2.4885	3.7587	3.7587	4.8671	4.8672	6.1852	6.1852	9.0737
H10	1.0885	2.1664	2.8017	4.2193	5.2199	6.5906	7.5397	7.0178	1.7579		1.7576	3.0602	2.5100	2.5785	3.1171	4.7484	4.4148	5.1394	5.4281	8.3659
H11	1.0885	2.1664	2.8017	4.2193	5.2199	6.5906	7.5397	7.0179	1.7579	1.7576		2.5100	3.0602	3.1171	2.5785	4.4148	4.7484	5.4281	5.1394	8.3659
H12	2.1489	1.0903	2.1454	2.7601	4.1732	5.1785	6.3813	5.2272	2.4885	3.0602	2.5100		1.7437	3.0448	2.4955	2.5473	3.0856	4.7273	4.3955	7.0253
H13	2.1489	1.0903	2.1454	2.7601	4.1732	5.1785	6.3813	5.2271	2.4885	2.5100	3.0602	1.7437		2.4955	3.0448	3.0856	2.5473	4.3955	4.7274	7.0253
H14	2.7594	2.1467	1.0916	2.1502	2.7508	4.1542	5.0034	4.7671	3.7587	2.5785	3.1171	3.0448	2.4955		1.7452	3.0522	2.5063	2.5608	3.0964	5.8509
H15	2.7594	2.1467	1.0916	2.1502	2.7508	4.1542	5.0034	4.7672	3.7587	3.1171	2.5785	2.4955	3.0448	1.7452		2.5063	3.0522	3.0964	2.5608	5.8509
H16	4.1928	2.7732	2.1530	1.0884	2.1410	2.7462	3.9877	2.7699	4.8671	4.7484	4.4148	2.5473	3.0856	3.0522	2.5063		1.7388	3.0573	2.5156	4.5415
H17	4.1928	2.7732	2.1530	1.0884	2.1410	2.7462	3.9877	2.7698	4.8672	4.4148	4.7484	3.0856	2.5473	2.5063	3.0522	1.7388		2.5156	3.0573	4.5414
H18	5.2120	4.2060	2.7829	2.1684	1.0896	2.1035	2.5699	3.0905	6.1852	5.1394	5.4281	4.7273	4.3955	2.5608	3.0964	3.0573	2.5156		1.7362	3.4480
H19	5.2120	4.2060	2.7829	2.1684	1.0896	2.1035	2.5699	3.0906	6.1852	5.4281	5.1394	4.3955	4.7274	3.0964	2.5608	2.5156	3.0573	1.7362		3.4481
H20	8.2051	6.9200	5.6768	4.3836	3.1790	1.8670	0.9632	2.2657	9.0737	8.3659	8.3659	7.0253	7.0253	5.8509	5.8509	4.5415	4.5414	3.4480	3.4481

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	112.866	C1	C2	H12	109.561
C1	C2	H13	109.561	C2	C1	H9	111.329
C2	C1	H10	111.063	C2	C1	H11	111.063
C2	C3	C4	112.914	C2	C3	H14	109.233
C2	C3	H15	109.233	C3	C2	H12	109.217
C3	C2	H13	109.217	C3	C4	C5	112.198
C3	C4	H16	109.959	C3	C4	H17	109.959
C4	C3	H14	109.549	C4	C3	H15	109.549
C4	C5	C6	113.133	C4	C5	H18	111.365
C4	C5	H19	111.365	C5	C4	H16	109.253
C5	C4	H17	109.253	C5	C6	O7	111.586
C5	C6	O8	126.144	C6	C5	H18	107.478
C6	C5	H19	107.478	C6	O7	H20	107.045
O7	C6	O8	122.270	H9	C1	H10	107.770
H9	C1	H11	107.770	H10	C1	H11	107.680
H12	C2	H13	106.199	H14	C3	H15	106.135
H16	C4	H17	106.026	H18	C5	H19	105.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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