CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1G

Energy calculated at B3LYPultrafine/3-21G

	hartrees
Energy at 0K	-683.327207
Energy at 298.15K
HF Energy	-683.327207
Nuclear repulsion energy	817.867926

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 B3LYPultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3469	3348	0.00
2	A_1g	3026	2919	0.00
3	A_1g	1437	1386	0.00
4	A_1g	1370	1322	0.00
5	A_1g	1148	1107	0.00
6	A_1g	1000	965	0.00
7	A_1g	432	417	0.00
8	A_1g	125	120	0.00
9	A_1u	1353	1306	0.00
10	A_1u	992	957	0.00
11	A_1u	304	294	0.00
12	A_1u	103	99	0.00
13	A_2g	1217	1175	0.00
14	A_2g	617	596	0.00
15	A_2g	108i	105i	0.00
16	A_2u	3469	3347	0.49
17	A_2u	3062	2954	133.00
18	A_2u	1443	1392	51.79
19	A_2u	1311	1265	0.32
20	A_2u	1088	1049	26.47
21	A_2u	564	544	0.08
22	A_2u	220	212	24.43
23	E_g	3469	3347	0.00
23	E_g	3469	3347	0.00
24	E_g	3034	2927	0.00
24	E_g	3034	2927	0.00
25	E_g	1431	1381	0.00
25	E_g	1431	1381	0.00
26	E_g	1395	1346	0.00
26	E_g	1395	1346	0.00
27	E_g	1246	1202	0.00
27	E_g	1246	1202	0.00
28	E_g	1091	1053	0.00
28	E_g	1091	1053	0.00
29	E_g	968	934	0.00
29	E_g	968	934	0.00
30	E_g	399	385	0.00
30	E_g	399	385	0.00
31	E_g	369	356	0.00
31	E_g	369	356	0.00
32	E_g	288	278	0.00
32	E_g	288	278	0.00
33	E_g	86	83	0.00
33	E_g	86	83	0.00
34	E_u	3469	3347	9.16
34	E_u	3469	3347	9.16
35	E_u	3018	2912	0.18
35	E_u	3018	2912	0.17
36	E_u	1416	1367	59.88
36	E_u	1416	1367	59.89
37	E_u	1398	1349	69.96
37	E_u	1398	1349	69.98
38	E_u	1221	1178	75.49
38	E_u	1221	1178	75.49
39	E_u	1111	1072	88.84
39	E_u	1111	1072	88.84
40	E_u	945	912	232.51
40	E_u	945	912	232.50
41	E_u	619	597	7.05
41	E_u	619	597	7.05
42	E_u	283	273	92.99
42	E_u	283	273	92.99
43	E_u	166	160	319.38
43	E_u	166	160	319.39
44	E_u	77	74	15.51
44	E_u	77	74	15.51

Unscaled Zero Point Vibrational Energy (zpe) 41315.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 39865.7 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 B3LYPultrafine/3-21G

A	B	C
0.03203	0.03203	0.01672

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

Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	0.726	0.260
C2	0.000	-1.452	0.260
C3	1.258	0.726	0.260
C4	0.000	1.452	-0.260
C5	-1.258	-0.726	-0.260
C6	1.258	-0.726	-0.260
O7	-2.486	1.435	-0.022
O8	0.000	-2.870	-0.022
O9	2.486	1.435	-0.022
O10	0.000	2.870	0.022
O11	-2.486	-1.435	0.022
O12	2.486	-1.435	0.022
H13	-1.216	0.702	1.358
H14	0.000	-1.404	1.358
H15	1.216	0.702	1.358
H16	0.000	1.404	-1.358
H17	-1.216	-0.702	-1.358
H18	1.216	-0.702	-1.358
H19	-2.585	1.493	-1.011
H20	0.000	-2.985	-1.011
H21	2.585	1.493	-1.011
H22	0.000	2.985	1.011
H23	-2.585	-1.493	1.011
H24	2.585	-1.493	1.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	O7	O8	O9	O10	O11	O12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
C1		2.5156	2.5156	1.5425	1.5425	2.9509	1.4455	3.8204	3.8204	2.4971	2.4971	4.3291	1.0995	2.7071	2.7071	2.1587	2.1587	3.2832	1.9911	4.1197	4.1197	2.6925	2.6925	4.5008
C2	2.5156		2.5156	2.9509	1.5425	1.5425	3.8204	1.4455	3.8204	4.3291	2.4971	2.4971	2.7071	1.0995	2.7071	3.2832	2.1587	2.1587	4.1197	1.9911	4.1197	4.5008	2.6925	2.6925
C3	2.5156	2.5156		1.5425	2.9509	1.5425	3.8204	3.8204	1.4455	2.4971	4.3291	2.4971	2.7071	2.7071	1.0995	2.1587	3.2832	2.1587	4.1197	4.1197	1.9911	2.6925	4.5008	2.6925
C4	1.5425	2.9509	1.5425		2.5156	2.5156	2.4971	4.3291	2.4971	1.4455	3.8204	3.8204	2.1587	3.2832	2.1587	1.0995	2.7071	2.7071	2.6925	4.5008	2.6925	1.9911	4.1197	4.1197
C5	1.5425	1.5425	2.9509	2.5156		2.5156	2.4971	2.4971	4.3291	3.8204	1.4455	3.8204	2.1587	2.1587	3.2832	2.7071	1.0995	2.7071	2.6925	2.6925	4.5008	4.1197	1.9911	4.1197
C6	2.9509	1.5425	1.5425	2.5156	2.5156		4.3291	2.4971	2.4971	3.8204	3.8204	1.4455	3.2832	2.1587	2.1587	2.7071	2.7071	1.0995	4.5008	2.6925	2.6925	4.1197	4.1197	1.9911
O7	1.4455	3.8204	3.8204	2.4971	2.4971	4.3291		4.9713	4.9713	2.8705	2.8705	5.7405	2.0133	4.0183	4.0183	2.8222	2.8222	4.4786	0.9958	5.1668	5.1668	3.1063	3.1063	5.9458
O8	3.8204	1.4455	3.8204	4.3291	2.4971	2.4971	4.9713		4.9713	5.7405	2.8705	2.8705	4.0183	2.0133	4.0183	4.4786	2.8222	2.8222	5.1668	0.9958	5.1668	5.9458	3.1063	3.1063
O9	3.8204	3.8204	1.4455	2.4971	4.3291	2.4971	4.9713	4.9713		2.8705	5.7405	2.8705	4.0183	4.0183	2.0133	2.8222	4.4786	2.8222	5.1668	5.1668	0.9958	3.1063	5.9458	3.1063
O10	2.4971	4.3291	2.4971	1.4455	3.8204	3.8204	2.8705	5.7405	2.8705		4.9713	4.9713	2.8222	4.4786	2.8222	2.0133	4.0183	4.0183	3.1063	5.9458	3.1063	0.9958	5.1668	5.1668
O11	2.4971	2.4971	4.3291	3.8204	1.4455	3.8204	2.8705	2.8705	5.7405	4.9713		4.9713	2.8222	2.8222	4.4786	4.0183	2.0133	4.0183	3.1063	3.1063	5.9458	5.1668	0.9958	5.1668
O12	4.3291	2.4971	2.4971	3.8204	3.8204	1.4455	5.7405	2.8705	2.8705	4.9713	4.9713		4.4786	2.8222	2.8222	4.0183	4.0183	2.0133	5.9458	3.1063	3.1063	5.1668	5.1668	0.9958
H13	1.0995	2.7071	2.7071	2.1587	2.1587	3.2832	2.0133	4.0183	4.0183	2.8222	2.8222	4.4786		2.4326	2.4326	3.0579	3.0579	3.9075	2.8482	4.5486	4.5486	2.6099	2.6099	4.4033
H14	2.7071	1.0995	2.7071	3.2832	2.1587	2.1587	4.0183	2.0133	4.0183	4.4786	2.8222	2.8222	2.4326		2.4326	3.9075	3.0579	3.0579	4.5486	2.8482	4.5486	4.4033	2.6099	2.6099
H15	2.7071	2.7071	1.0995	2.1587	3.2832	2.1587	4.0183	4.0183	2.0133	2.8222	4.4786	2.8222	2.4326	2.4326		3.0579	3.9075	3.0579	4.5486	4.5486	2.8482	2.6099	4.4033	2.6099
H16	2.1587	3.2832	2.1587	1.0995	2.7071	2.7071	2.8222	4.4786	2.8222	2.0133	4.0183	4.0183	3.0579	3.9075	3.0579		2.4326	2.4326	2.6099	4.4033	2.6099	2.8482	4.5486	4.5486
H17	2.1587	2.1587	3.2832	2.7071	1.0995	2.7071	2.8222	2.8222	4.4786	4.0183	2.0133	4.0183	3.0579	3.0579	3.9075	2.4326		2.4326	2.6099	2.6099	4.4033	4.5486	2.8482	4.5486
H18	3.2832	2.1587	2.1587	2.7071	2.7071	1.0995	4.4786	2.8222	2.8222	4.0183	4.0183	2.0133	3.9075	3.0579	3.0579	2.4326	2.4326		4.4033	2.6099	2.6099	4.5486	4.5486	2.8482
H19	1.9911	4.1197	4.1197	2.6925	2.6925	4.5008	0.9958	5.1668	5.1668	3.1063	3.1063	5.9458	2.8482	4.5486	4.5486	2.6099	2.6099	4.4033		5.1705	5.1705	3.6057	3.6057	6.3036
H20	4.1197	1.9911	4.1197	4.5008	2.6925	2.6925	5.1668	0.9958	5.1668	5.9458	3.1063	3.1063	4.5486	2.8482	4.5486	4.4033	2.6099	2.6099	5.1705		5.1705	6.3036	3.6057	3.6057
H21	4.1197	4.1197	1.9911	2.6925	4.5008	2.6925	5.1668	5.1668	0.9958	3.1063	5.9458	3.1063	4.5486	4.5486	2.8482	2.6099	4.4033	2.6099	5.1705	5.1705		3.6057	6.3036	3.6057
H22	2.6925	4.5008	2.6925	1.9911	4.1197	4.1197	3.1063	5.9458	3.1063	0.9958	5.1668	5.1668	2.6099	4.4033	2.6099	2.8482	4.5486	4.5486	3.6057	6.3036	3.6057		5.1705	5.1705
H23	2.6925	2.6925	4.5008	4.1197	1.9911	4.1197	3.1063	3.1063	5.9458	5.1668	0.9958	5.1668	2.6099	2.6099	4.4033	4.5486	2.8482	4.5486	3.6057	3.6057	6.3036	5.1705		5.1705
H24	4.5008	2.6925	2.6925	4.1197	4.1197	1.9911	5.9458	3.1063	3.1063	5.1668	5.1668	0.9958	4.4033	2.6099	2.6099	4.5486	4.5486	2.8482	6.3036	3.6057	3.6057	5.1705	5.1705

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.260	C1	C4	O10	113.335
C1	C4	H16	108.417	C1	C5	C2	109.260
C1	C5	O11	113.335	C1	C5	H17	108.417
C1	O7	H19	107.873	C2	C5	O11	113.335
C2	C5	H17	108.417	C2	C6	C3	109.260
C2	C6	O12	113.335	C2	C6	H18	108.417
C2	O8	H20	107.873	C3	C4	O10	113.335
C3	C4	H16	108.417	C3	C6	O12	113.335
C3	C6	H18	108.417	C3	O9	H21	107.873
C4	C1	C5	109.260	C4	C1	O7	113.335
C4	C1	H13	108.417	C4	C3	C6	109.260
C4	C3	O9	113.335	C4	C3	H15	108.417
C4	O10	H22	107.873	C5	C1	O7	113.335
C5	C1	H13	108.417	C5	C2	C6	109.260
C5	C2	O8	113.335	C5	C2	H14	108.417
C5	O11	H23	107.873	C6	C2	O8	113.335
C6	C2	H14	108.417	C6	C3	O9	113.335
C6	C3	H15	108.417	C6	O12	H24	107.873
O7	C1	H13	103.742	O8	C2	H14	103.742
O9	C3	H15	103.742	O10	C4	H16	103.742
O11	C5	H17	103.742	O12	C6	H18	103.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	O	-0.530
8	O	-0.530
9	O	-0.530
10	O	-0.530
11	O	-0.530
12	O	-0.530
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190
17	H	0.190
18	H	0.190
19	H	0.338
20	H	0.338
21	H	0.338
22	H	0.338
23	H	0.338
24	H	0.338

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-84.205	0.000	0.000
y	0.000	-84.205	0.000
z	0.000	0.000	-56.408

Traceless
	x	y	z
x	-13.899	0.000	0.000
y	0.000	-13.899	0.000
z	0.000	0.000	27.798

Polar
3z²-r²	55.595
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	11.419	0.000	0.000
y	0.000	11.419	0.000
z	0.000	0.000	10.857

<r²> (average value of r²) Å²

<r²>	603.126
(<r²>)^1/2	24.559

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYPultrafine/3-21G

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 C6H12O6 (Inositol)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)