CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-386.282269
Energy at 298.15K	-386.295851
HF Energy	-386.282269
Nuclear repulsion energy	365.210232

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3644	3503	32.27
2	A	3124	3003	167.91
3	A	3123	3002	59.25
4	A	3118	2997	0.94
5	A	3093	2973	2.09
6	A	3078	2959	17.43
7	A	3058	2940	45.83
8	A	3051	2933	3.72
9	A	3051	2933	3.74
10	A	3031	2914	18.35
11	A	3029	2912	70.20
12	A	3014	2897	16.42
13	A	1719	1653	236.69
14	A	1535	1475	20.84
15	A	1525	1466	3.43
16	A	1521	1462	11.85
17	A	1517	1458	1.31
18	A	1513	1454	0.24
19	A	1488	1430	26.41
20	A	1436	1380	8.32
21	A	1420	1366	34.82
22	A	1403	1349	3.65
23	A	1366	1313	29.52
24	A	1333	1281	0.83
25	A	1328	1276	0.00
26	A	1307	1257	22.10
27	A	1296	1246	0.07
28	A	1273	1224	1.49
29	A	1238	1190	0.01
30	A	1155	1110	1.38
31	A	1150	1105	45.90
32	A	1102	1059	94.42
33	A	1089	1047	13.39
34	A	1070	1029	116.45
35	A	1021	981	63.53
36	A	987	949	0.11
37	A	926	890	1.51
38	A	867	834	6.99
39	A	864	831	1.94
40	A	776	746	1.21
41	A	743	715	15.82
42	A	644	619	142.90
43	A	608	584	18.66
44	A	516	496	33.94
45	A	498	479	31.42
46	A	402	387	1.23
47	A	300	289	2.67
48	A	229	220	0.01
49	A	222	213	2.07
50	A	129	124	0.02
51	A	109	105	0.17
52	A	97	93	0.99
53	A	57	55	0.13
54	A	34	33	0.28

Unscaled Zero Point Vibrational Energy (zpe) 38612.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 37117.9 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 B3LYP/SDD

A	B	C
0.23867	0.02118	0.01981

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	4.108	-0.229	0.000
C2	2.762	0.526	-0.000
C3	1.542	-0.421	0.000
C4	0.197	0.336	-0.000
C5	-1.007	-0.623	0.000
C6	-2.343	0.089	0.000
O7	-3.400	-0.821	-0.000
O8	-2.545	1.312	-0.000
H9	4.956	0.468	-0.000
H10	4.200	-0.870	0.887
H11	4.200	-0.871	-0.887
H12	2.710	1.183	-0.881
H13	2.710	1.184	0.881
H14	1.596	-1.079	0.883
H15	1.595	-1.079	-0.882
H16	0.139	0.994	-0.878
H17	0.139	0.994	0.878
H18	-0.984	-1.286	0.877
H19	-0.984	-1.287	-0.876
H20	-4.264	-0.348	-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		1.5430	2.5734	3.9519	5.1303	6.4590	7.5312	6.8289	1.0979	1.0989	1.0989	2.1739	2.1739	2.7952	2.7952	4.2444	4.2444	5.2741	5.2741	8.3724
C2	1.5430		1.5443	2.5724	3.9405	5.1240	6.3075	5.3649	2.1953	2.1921	2.1921	1.1009	1.1009	2.1712	2.1712	2.8050	2.8050	4.2529	4.2529	7.0798
C3	2.5734	1.5443		1.5433	2.5570	3.9181	4.9578	4.4386	3.5285	2.8386	2.8386	2.1714	2.1714	1.1022	1.1022	2.1768	2.1768	2.8103	2.8103	5.8058
C4	3.9519	2.5724	1.5433		1.5392	2.5519	3.7782	2.9099	4.7617	4.2746	4.2746	2.7950	2.7950	2.1767	2.1767	1.0987	1.0987	2.1899	2.1899	4.5124
C5	5.1303	3.9405	2.5570	1.5392		1.5135	2.4009	2.4712	6.0627	5.2884	5.2884	4.2259	4.2259	2.7859	2.7859	2.1681	2.1681	1.0995	1.0995	3.2680
C6	6.4590	5.1240	3.9181	2.5519	1.5135		1.3943	1.2397	7.3096	6.6726	6.6727	5.2451	5.2451	4.2018	4.2018	2.7848	2.7848	2.1227	2.1227	1.9693
O7	7.5312	6.3075	4.9578	3.7782	2.4009	1.3943		2.2978	8.4553	7.6520	7.6519	6.4905	6.4906	5.0794	5.0793	4.0735	4.0737	2.6117	2.6114	0.9849
O8	6.8289	5.3649	4.4386	2.9099	2.4712	1.2397	2.2978		7.5488	7.1447	7.1447	5.3299	5.3299	4.8618	4.8618	2.8422	2.8422	3.1552	3.1552	2.3891
H9	1.0979	2.1953	3.5285	4.7617	6.0627	7.3096	8.4553	7.5488		1.7749	1.7749	2.5171	2.5171	3.8036	3.8036	4.9246	4.9246	6.2560	6.2561	9.2562
H10	1.0989	2.1921	2.8386	4.2746	5.2884	6.6726	7.6520	7.1447	1.7749		1.7745	3.0932	2.5378	2.6130	3.1559	4.8044	4.4684	5.2011	5.4919	8.5264
H11	1.0989	2.1921	2.8386	4.2746	5.2884	6.6727	7.6519	7.1447	1.7749	1.7745		2.5378	3.0932	3.1559	2.6130	4.4684	4.8044	5.4919	5.2011	8.5262
H12	2.1739	1.1009	2.1714	2.7950	4.2259	5.2451	6.4905	5.3299	2.5171	3.0932	2.5378		1.7623	3.0775	2.5221	2.5775	3.1206	4.7789	4.4441	7.1939
H13	2.1739	1.1009	2.1714	2.7950	4.2259	5.2451	6.4906	5.3299	2.5171	2.5378	3.0932	1.7623		2.5221	3.0775	3.1206	2.5775	4.4441	4.7789	7.1941
H14	2.7952	2.1712	1.1022	2.1767	2.7859	4.2018	5.0794	4.8618	3.8036	2.6130	3.1559	3.0775	2.5221		1.7649	3.0849	2.5332	2.5881	3.1291	5.9703
H15	2.7952	2.1712	1.1022	2.1767	2.7859	4.2018	5.0793	4.8618	3.8036	3.1559	2.6130	2.5221	3.0775	1.7649		2.5332	3.0849	3.1290	2.5881	5.9701
H16	4.2444	2.8050	2.1768	1.0987	2.1681	2.7848	4.0735	2.8422	4.9246	4.8044	4.4684	2.5775	3.1206	3.0849	2.5332		1.7560	3.0891	2.5427	4.6860
H17	4.2444	2.8050	2.1768	1.0987	2.1681	2.7848	4.0737	2.8422	4.9246	4.4684	4.8044	3.1206	2.5775	2.5332	3.0849	1.7560		2.5427	3.0891	4.6862
H18	5.2741	4.2529	2.8103	2.1899	1.0995	2.1227	2.6117	3.1552	6.2560	5.2011	5.4919	4.7789	4.4441	2.5881	3.1290	3.0891	2.5427		1.7523	3.5221
H19	5.2741	4.2529	2.8103	2.1899	1.0995	2.1227	2.6114	3.1552	6.2561	5.4919	5.2011	4.4441	4.7789	3.1291	2.5881	2.5427	3.0891	1.7523		3.5218
H20	8.3724	7.0798	5.8058	4.5124	3.2680	1.9693	0.9849	2.3891	9.2562	8.5264	8.5262	7.1939	7.1941	5.9703	5.9701	4.6860	4.6862	3.5221	3.5218

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	112.928	C1	C2	H12	109.480
C1	C2	H13	109.480	C2	C1	H9	111.336
C2	C1	H10	111.033	C2	C1	H11	111.033
C2	C3	C4	112.846	C2	C3	H14	109.108
C2	C3	H15	109.108	C3	C2	H12	109.199
C3	C2	H13	109.199	C3	C4	C5	112.097
C3	C4	H16	109.813	C3	C4	H17	109.813
C4	C3	H14	109.598	C4	C3	H15	109.598
C4	C5	C6	113.427	C4	C5	H18	111.087
C4	C5	H19	111.087	C5	C4	H16	109.421
C5	C4	H17	109.421	C5	C6	O7	111.244
C5	C6	O8	127.396	C6	C5	H18	107.595
C6	C5	H19	107.597	C6	O7	H20	110.552
O7	C6	O8	121.360	H9	C1	H10	107.793
H9	C1	H11	107.793	H10	C1	H11	107.689
H12	C2	H13	106.342	H14	C3	H15	106.373
H16	C4	H17	106.096	H18	C5	H19	105.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.647
2	C	-0.310
3	C	-0.298
4	C	-0.319
5	C	-0.443
6	C	0.218
7	O	-0.452
8	O	-0.261
9	H	0.201
10	H	0.193
11	H	0.193
12	H	0.178
13	H	0.178
14	H	0.166
15	H	0.166
16	H	0.194
17	H	0.194
18	H	0.234
19	H	0.234
20	H	0.383

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

	x	y	z	Total
	0.560	-1.490	0.000	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.901	3.003	0.001
y	3.003	-56.086	0.001
z	0.001	0.001	-48.590

Traceless
	x	y	z
x	6.437	3.003	0.001
y	3.003	-8.840	0.001
z	0.001	0.001	2.403

Polar
3z²-r²	4.807
x²-y²	10.185
xy	3.003
xz	0.001
yz	0.001

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

	x	y	z
x	12.660	0.048	0.000
y	0.048	9.891	-0.000
z	0.000	-0.000	7.863

<r²> (average value of r²) Å²

<r²>	521.254
(<r²>)^1/2	22.831

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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