CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-386.281685
Energy at 298.15K	-386.295419
HF Energy	-386.281685
Nuclear repulsion energy	370.839518

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3642	58.83
2	A	3141	2998	31.86
3	A	3133	2991	56.45
4	A	3123	2982	27.24
5	A	3099	2959	2.54
6	A	3090	2950	14.96
7	A	3073	2934	35.05
8	A	3063	2925	4.20
9	A	3063	2924	2.86
10	A	3055	2917	35.30
11	A	3049	2911	25.97
12	A	3031	2894	12.21
13	A	1872	1787	248.29
14	A	1512	1444	5.86
15	A	1501	1433	3.08
16	A	1501	1433	6.44
17	A	1489	1421	0.62
18	A	1485	1417	1.00
19	A	1457	1391	16.68
20	A	1437	1372	70.61
21	A	1413	1349	2.59
22	A	1412	1348	7.25
23	A	1370	1308	24.52
24	A	1338	1277	0.61
25	A	1328	1268	0.09
26	A	1316	1257	0.94
27	A	1294	1235	0.10
28	A	1261	1204	19.49
29	A	1228	1172	0.02
30	A	1178	1125	192.63
31	A	1135	1084	1.57
32	A	1134	1083	49.77
33	A	1090	1041	5.45
34	A	1080	1032	2.29
35	A	1038	991	8.86
36	A	974	930	0.43
37	A	927	885	7.21
38	A	884	844	3.04
39	A	855	816	7.20
40	A	764	729	4.28
41	A	730	697	12.36
42	A	673	643	74.92
43	A	640	611	30.74
44	A	528	504	21.04
45	A	508	485	20.59
46	A	401	383	1.09
47	A	307	293	1.52
48	A	245	234	0.01
49	A	222	212	2.09
50	A	139	133	0.01
51	A	119	114	0.13
52	A	96	91	0.98
53	A	59	57	0.03
54	A	35	34	0.37

Unscaled Zero Point Vibrational Energy (zpe) 38854.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 37094.2 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.24895	0.02177	0.02039

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.057	-0.215	0.000
C2	2.723	0.521	-0.000
C3	1.522	-0.418	0.000
C4	0.187	0.317	-0.000
C5	-1.003	-0.630	0.000
C6	-2.327	0.085	-0.000
O7	-3.357	-0.783	0.000
O8	-2.487	1.276	-0.000
H9	4.898	0.483	-0.000
H10	4.156	-0.854	0.883
H11	4.156	-0.855	-0.882
H12	2.666	1.179	-0.875
H13	2.666	1.180	0.875
H14	1.578	-1.078	0.876
H15	1.578	-1.079	-0.875
H16	0.121	0.975	-0.872
H17	0.120	0.975	0.872
H18	-0.986	-1.296	0.871
H19	-0.986	-1.296	-0.870
H20	-4.157	-0.243	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		1.5234	2.5434	3.9068	5.0772	6.3915	7.4359	6.7119	1.0928	1.0942	1.0942	2.1553	2.1553	2.7676	2.7676	4.2038	4.2038	5.2305	5.2305	8.2141
C2	1.5234		1.5252	2.5448	3.9001	5.0694	6.2184	5.2647	2.1757	2.1733	2.1733	1.0965	1.0965	2.1535	2.1535	2.7821	2.7821	4.2210	4.2210	6.9224
C3	2.5434	1.5252		1.5243	2.5338	3.8821	4.8925	4.3525	3.4949	2.8118	2.8118	2.1511	2.1511	1.0980	1.0980	2.1602	2.1602	2.7958	2.7958	5.6815
C4	3.9068	2.5448	1.5243		1.5206	2.5247	3.7103	2.8407	4.7148	4.2313	4.2313	2.7668	2.7668	2.1562	2.1562	1.0948	1.0948	2.1757	2.1757	4.3795
C5	5.0772	3.9001	2.5338	1.5206		1.5052	2.3589	2.4159	6.0057	5.2386	5.2386	4.1833	4.1833	2.7621	2.7621	2.1449	2.1449	1.0960	1.0960	3.1776
C6	6.3915	5.0694	3.8821	2.5247	1.5052		1.3466	1.2015	7.2369	6.6101	6.6101	5.1859	5.1859	4.1680	4.1681	2.7469	2.7469	2.1132	2.1132	1.8587
O7	7.4359	6.2184	4.8925	3.7103	2.3589	1.3466		2.2349	8.3520	7.5648	7.5648	6.3944	6.3944	5.0208	5.0208	3.9931	3.9931	2.5776	2.5775	0.9652
O8	6.7119	5.2647	4.3525	2.8407	2.4159	1.2015	2.2349		7.4282	7.0318	7.0319	5.2275	5.2274	4.7786	4.7787	2.7663	2.7661	3.1028	3.1029	2.2571
H9	1.0928	2.1757	3.4949	4.7148	6.0057	7.2369	8.3520	7.4282		1.7657	1.7657	2.4974	2.4975	3.7724	3.7724	4.8818	4.8818	6.2087	6.2087	9.0845
H10	1.0942	2.1733	2.8118	4.2313	5.2386	6.6101	7.5648	7.0318	1.7657		1.7645	3.0733	2.5213	2.5877	3.1283	4.7653	4.4306	5.1606	5.4501	8.3818
H11	1.0942	2.1733	2.8118	4.2313	5.2386	6.6101	7.5648	7.0319	1.7657	1.7645		2.5213	3.0733	3.1283	2.5877	4.4306	4.7653	5.4501	5.1606	8.3818
H12	2.1553	1.0965	2.1511	2.7668	4.1833	5.1859	6.3944	5.2275	2.4974	3.0733	2.5213		1.7502	3.0573	2.5063	2.5532	3.0938	4.7443	4.4116	7.0240
H13	2.1553	1.0965	2.1511	2.7668	4.1833	5.1859	6.3944	5.2274	2.4975	2.5213	3.0733	1.7502		2.5063	3.0573	3.0938	2.5532	4.4115	4.7443	7.0239
H14	2.7676	2.1535	1.0980	2.1562	2.7621	4.1680	5.0208	4.7786	3.7724	2.5877	3.1283	3.0573	2.5063		1.7513	3.0654	2.5182	2.5730	3.1095	5.8612
H15	2.7676	2.1535	1.0980	2.1562	2.7621	4.1681	5.0208	4.7787	3.7724	3.1283	2.5877	2.5063	3.0573	1.7513		2.5182	3.0654	3.1094	2.5730	5.8613
H16	4.2038	2.7821	2.1602	1.0948	2.1449	2.7469	3.9931	2.7663	4.8818	4.7653	4.4306	2.5532	3.0938	3.0654	2.5182		1.7443	3.0691	2.5265	4.5323
H17	4.2038	2.7821	2.1602	1.0948	2.1449	2.7469	3.9931	2.7661	4.8818	4.4306	4.7653	3.0938	2.5532	2.5182	3.0654	1.7443		2.5265	3.0691	4.5322
H18	5.2305	4.2210	2.7958	2.1757	1.0960	2.1132	2.5776	3.1028	6.2087	5.1606	5.4501	4.7443	4.4115	2.5730	3.1094	3.0691	2.5265		1.7408	3.4530
H19	5.2305	4.2210	2.7958	2.1757	1.0960	2.1132	2.5775	3.1029	6.2087	5.4501	5.1606	4.4116	4.7443	3.1095	2.5730	2.5265	3.0691	1.7408		3.4531
H20	8.2141	6.9224	5.6815	4.3795	3.1776	1.8587	0.9652	2.2571	9.0845	8.3818	8.3818	7.0240	7.0239	5.8612	5.8613	4.5323	4.5322	3.4530	3.4531

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	113.082	C1	C2	H12	109.627
C1	C2	H13	109.627	C2	C1	H9	111.469
C2	C1	H10	111.187	C2	C1	H11	111.187
C2	C3	C4	113.127	C2	C3	H14	109.281
C2	C3	H15	109.281	C3	C2	H12	109.179
C3	C2	H13	109.179	C3	C4	C5	112.643
C3	C4	H16	110.055	C3	C4	H17	110.056
C4	C3	H14	109.553	C4	C3	H15	109.553
C4	C5	C6	113.101	C4	C5	H18	111.472
C4	C5	H19	111.473	C5	C4	H16	109.108
C5	C4	H17	109.108	C5	C6	O7	111.490
C5	C6	O8	126.022	C6	C5	H18	107.615
C6	C5	H19	107.616	C6	O7	H20	105.844
O7	C6	O8	122.487	H9	C1	H10	107.672
H9	C1	H11	107.672	H10	C1	H11	107.463
H12	C2	H13	105.893	H14	C3	H15	105.783
H16	C4	H17	105.624	H18	C5	H19	105.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	-0.233
3	C	-0.233
4	C	-0.237
5	C	-0.383
6	C	0.462
7	O	-0.411
8	O	-0.361
9	H	0.141
10	H	0.140
11	H	0.140
12	H	0.128
13	H	0.128
14	H	0.122
15	H	0.122
16	H	0.143
17	H	0.143
18	H	0.163
19	H	0.163
20	H	0.316

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

	x	y	z	Total
	0.233	-1.402	0.000	1.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.069	2.847	-0.000
y	2.847	-53.693	0.001
z	-0.000	0.001	-47.923

Traceless
	x	y	z
x	5.738	2.847	-0.000
y	2.847	-7.197	0.001
z	-0.000	0.001	1.458

Polar
3z²-r²	2.916
x²-y²	8.623
xy	2.847
xz	-0.000
yz	0.001

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

	x	y	z
x	13.296	0.024	0.000
y	0.024	10.062	-0.000
z	0.000	-0.000	8.488

<r²> (average value of r²) Å²

<r²>	506.758
(<r²>)^1/2	22.511

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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