CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-679.908630
Energy at 298.15K
HF Energy	-679.908630
Nuclear repulsion energy	827.547835

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3387	3331	0.00
2	A_1g	2916	2868	0.00
3	A_1g	1383	1360	0.00
4	A_1g	1343	1321	0.00
5	A_1g	1196	1176	0.00
6	A_1g	983	967	0.00
7	A_1g	448	441	0.00
8	A_1g	136	134	0.00
9	A_1u	1285	1264	0.00
10	A_1u	1011	994	0.00
11	A_1u	288	284	0.00
12	A_1u	105i	103i	0.00
13	A_2g	1166	1147	0.00
14	A_2g	618	608	0.00
15	A_2g	192i	189i	0.00
16	A_2u	3386	3330	0.96
17	A_2u	2954	2905	126.25
18	A_2u	1390	1367	68.99
19	A_2u	1303	1282	0.57
20	A_2u	1088	1070	29.54
21	A_2u	578	568	0.16
22	A_2u	211	208	24.10
23	E_g	3385	3330	0.00
23	E_g	3385	3330	0.00
24	E_g	2929	2881	0.00
24	E_g	2929	2881	0.00
25	E_g	1380	1357	0.00
25	E_g	1380	1357	0.00
26	E_g	1333	1311	0.00
26	E_g	1333	1311	0.00
27	E_g	1220	1200	0.00
27	E_g	1220	1200	0.00
28	E_g	1100	1082	0.00
28	E_g	1100	1082	0.00
29	E_g	993	977	0.00
29	E_g	993	977	0.00
30	E_g	399	393	0.00
30	E_g	399	393	0.00
31	E_g	364	358	0.00
31	E_g	364	358	0.00
32	E_g	274	270	0.00
32	E_g	274	270	0.00
33	E_g	106i	104i	0.00
33	E_g	106i	104i	0.00
34	E_u	3385	3330	10.91
34	E_u	3385	3330	10.91
35	E_u	2912	2865	1.06
35	E_u	2912	2865	1.06
36	E_u	1357	1334	60.59
36	E_u	1357	1334	60.59
37	E_u	1353	1331	56.18
37	E_u	1353	1331	56.18
38	E_u	1180	1161	21.53
38	E_u	1180	1161	21.53
39	E_u	1142	1123	197.78
39	E_u	1142	1123	197.78
40	E_u	953	938	258.88
40	E_u	953	938	258.88
41	E_u	620	610	4.50
41	E_u	620	610	4.50
42	E_u	284	279	85.13
42	E_u	284	279	85.13
43	E_u	100	98	156.76
43	E_u	100	98	156.76
44	E_u	75	74	199.72
44	E_u	75	74	199.72

Unscaled Zero Point Vibrational Energy (zpe) 40018.7 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 39362.4 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 LSDA/3-21G

A	B	C
0.03287	0.03287	0.01718

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

Geometric Data calculated at LSDA/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.431	0.261
C2	-1.240	-0.716	0.261
C3	1.240	-0.716	0.261
C4	1.240	0.716	-0.261
C5	-1.240	0.716	-0.261
C6	0.000	-1.431	-0.261
O7	0.000	2.832	0.009
O8	-2.453	-1.416	0.009
O9	2.453	-1.416	0.009
O10	2.453	1.416	-0.009
O11	-2.453	1.416	-0.009
O12	0.000	-2.832	-0.009
H13	0.000	1.349	1.372
H14	-1.169	-0.675	1.372
H15	1.169	-0.675	1.372
H16	1.169	0.675	-1.372
H17	-1.169	0.675	-1.372
H18	0.000	-1.349	-1.372
H19	0.000	2.955	-0.989
H20	-2.559	-1.477	-0.989
H21	2.559	-1.477	-0.989
H22	2.559	1.477	0.989
H23	-2.559	1.477	0.989
H24	0.000	-2.955	0.989

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		2.4793	2.4793	1.5235	1.5235	2.9100	1.4234	3.7669	3.7669	2.4678	2.4678	4.2724	1.1144	2.6526	2.6526	2.1458	2.1458	3.2247	1.9704	4.0709	4.0709	2.6610	2.6610	4.4464
C2	2.4793		2.4793	2.9100	1.5235	1.5235	3.7669	1.4234	3.7669	4.2724	2.4678	2.4678	2.6526	1.1144	2.6526	3.2247	2.1458	2.1458	4.0709	1.9704	4.0709	4.4464	2.6610	2.6610
C3	2.4793	2.4793		1.5235	2.9100	1.5235	3.7669	3.7669	1.4234	2.4678	4.2724	2.4678	2.6526	2.6526	1.1144	2.1458	3.2247	2.1458	4.0709	4.0709	1.9704	2.6610	4.4464	2.6610
C4	1.5235	2.9100	1.5235		2.4793	2.4793	2.4678	4.2724	2.4678	1.4234	3.7669	3.7669	2.1458	3.2247	2.1458	1.1144	2.6526	2.6526	2.6610	4.4464	2.6610	1.9704	4.0709	4.0709
C5	1.5235	1.5235	2.9100	2.4793		2.4793	2.4678	2.4678	4.2724	3.7669	1.4234	3.7669	2.1458	2.1458	3.2247	2.6526	1.1144	2.6526	2.6610	2.6610	4.4464	4.0709	1.9704	4.0709
C6	2.9100	1.5235	1.5235	2.4793	2.4793		4.2724	2.4678	2.4678	3.7669	3.7669	1.4234	3.2247	2.1458	2.1458	2.6526	2.6526	1.1144	4.4464	2.6610	2.6610	4.0709	4.0709	1.9704
O7	1.4234	3.7669	3.7669	2.4678	2.4678	4.2724		4.9059	4.9059	2.8325	2.8325	5.6649	2.0144	3.9400	3.9400	2.8158	2.8158	4.4039	1.0052	5.1107	5.1107	3.0569	3.0569	5.8698
O8	3.7669	1.4234	3.7669	4.2724	2.4678	2.4678	4.9059		4.9059	5.6649	2.8325	2.8325	3.9400	2.0144	3.9400	4.4039	2.8158	2.8158	5.1107	1.0052	5.1107	5.8698	3.0569	3.0569
O9	3.7669	3.7669	1.4234	2.4678	4.2724	2.4678	4.9059	4.9059		2.8325	5.6649	2.8325	3.9400	3.9400	2.0144	2.8158	4.4039	2.8158	5.1107	5.1107	1.0052	3.0569	5.8698	3.0569
O10	2.4678	4.2724	2.4678	1.4234	3.7669	3.7669	2.8325	5.6649	2.8325		4.9059	4.9059	2.8158	4.4039	2.8158	2.0144	3.9400	3.9400	3.0569	5.8698	3.0569	1.0052	5.1107	5.1107
O11	2.4678	2.4678	4.2724	3.7669	1.4234	3.7669	2.8325	2.8325	5.6649	4.9059		4.9059	2.8158	2.8158	4.4039	3.9400	2.0144	3.9400	3.0569	3.0569	5.8698	5.1107	1.0052	5.1107
O12	4.2724	2.4678	2.4678	3.7669	3.7669	1.4234	5.6649	2.8325	2.8325	4.9059	4.9059		4.4039	2.8158	2.8158	3.9400	3.9400	2.0144	5.8698	3.0569	3.0569	5.1107	5.1107	1.0052
H13	1.1144	2.6526	2.6526	2.1458	2.1458	3.2247	2.0144	3.9400	3.9400	2.8158	2.8158	4.4039		2.3371	2.3371	3.0581	3.0581	3.8489	2.8552	4.4848	4.4848	2.5908	2.5908	4.3214
H14	2.6526	1.1144	2.6526	3.2247	2.1458	2.1458	3.9400	2.0144	3.9400	4.4039	2.8158	2.8158	2.3371		2.3371	3.8489	3.0581	3.0581	4.4848	2.8552	4.4848	4.3214	2.5908	2.5908
H15	2.6526	2.6526	1.1144	2.1458	3.2247	2.1458	3.9400	3.9400	2.0144	2.8158	4.4039	2.8158	2.3371	2.3371		3.0581	3.8489	3.0581	4.4848	4.4848	2.8552	2.5908	4.3214	2.5908
H16	2.1458	3.2247	2.1458	1.1144	2.6526	2.6526	2.8158	4.4039	2.8158	2.0144	3.9400	3.9400	3.0581	3.8489	3.0581		2.3371	2.3371	2.5908	4.3214	2.5908	2.8552	4.4848	4.4848
H17	2.1458	2.1458	3.2247	2.6526	1.1144	2.6526	2.8158	2.8158	4.4039	3.9400	2.0144	3.9400	3.0581	3.0581	3.8489	2.3371		2.3371	2.5908	2.5908	4.3214	4.4848	2.8552	4.4848
H18	3.2247	2.1458	2.1458	2.6526	2.6526	1.1144	4.4039	2.8158	2.8158	3.9400	3.9400	2.0144	3.8489	3.0581	3.0581	2.3371	2.3371		4.3214	2.5908	2.5908	4.4848	4.4848	2.8552
H19	1.9704	4.0709	4.0709	2.6610	2.6610	4.4464	1.0052	5.1107	5.1107	3.0569	3.0569	5.8698	2.8552	4.4848	4.4848	2.5908	2.5908	4.3214		5.1182	5.1182	3.5556	3.5556	6.2320
H20	4.0709	1.9704	4.0709	4.4464	2.6610	2.6610	5.1107	1.0052	5.1107	5.8698	3.0569	3.0569	4.4848	2.8552	4.4848	4.3214	2.5908	2.5908	5.1182		5.1182	6.2320	3.5556	3.5556
H21	4.0709	4.0709	1.9704	2.6610	4.4464	2.6610	5.1107	5.1107	1.0052	3.0569	5.8698	3.0569	4.4848	4.4848	2.8552	2.5908	4.3214	2.5908	5.1182	5.1182		3.5556	6.2320	3.5556
H22	2.6610	4.4464	2.6610	1.9704	4.0709	4.0709	3.0569	5.8698	3.0569	1.0052	5.1107	5.1107	2.5908	4.3214	2.5908	2.8552	4.4848	4.4848	3.5556	6.2320	3.5556		5.1182	5.1182
H23	2.6610	2.6610	4.4464	4.0709	1.9704	4.0709	3.0569	3.0569	5.8698	5.1107	1.0052	5.1107	2.5908	2.5908	4.3214	4.4848	2.8552	4.4848	3.5556	3.5556	6.2320	5.1182		5.1182
H24	4.4464	2.6610	2.6610	4.0709	4.0709	1.9704	5.8698	3.0569	3.0569	5.1107	5.1107	1.0052	4.3214	2.5908	2.5908	4.4848	4.4848	2.8552	6.2320	3.5556	3.5556	5.1182	5.1182

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	108.919	C1	C4	O10	113.693
C1	C4	H16	107.864	C1	C5	C2	108.919
C1	C5	O11	113.693	C1	C5	H17	107.864
C1	O7	H19	107.192	C2	C5	O11	113.693
C2	C5	H17	107.864	C2	C6	C3	108.919
C2	C6	O12	113.693	C2	C6	H18	107.864
C2	O8	H20	107.192	C3	C4	O10	113.693
C3	C4	H16	107.864	C3	C6	O12	113.693
C3	C6	H18	107.864	C3	O9	H21	107.192
C4	C1	C5	108.919	C4	C1	O7	113.693
C4	C1	H13	107.864	C4	C3	C6	108.919
C4	C3	O9	113.693	C4	C3	H15	107.864
C4	O10	H22	107.192	C5	C1	O7	113.693
C5	C1	H13	107.864	C5	C2	C6	108.919
C5	C2	O8	113.693	C5	C2	H14	107.864
C5	O11	H23	107.192	C6	C2	O8	113.693
C6	C2	H14	107.864	C6	C3	O9	113.693
C6	C3	H15	107.864	C6	O12	H24	107.192
O7	C1	H13	104.413	O8	C2	H14	104.413
O9	C3	H15	104.413	O10	C4	H16	104.413
O11	C5	H17	104.413	O12	C6	H18	104.413

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.053
2	C	-0.053
3	C	-0.053
4	C	-0.053
5	C	-0.053
6	C	-0.053
7	O	-0.495
8	O	-0.495
9	O	-0.495
10	O	-0.495
11	O	-0.495
12	O	-0.495
13	H	0.202
14	H	0.202
15	H	0.202
16	H	0.202
17	H	0.202
18	H	0.202
19	H	0.347
20	H	0.347
21	H	0.347
22	H	0.347
23	H	0.347
24	H	0.347

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	-82.036	0.000	0.000
y	0.000	-82.036	0.000
z	0.000	0.000	-57.160

Traceless
	x	y	z
x	-12.438	0.000	0.000
y	0.000	-12.438	0.000
z	0.000	0.000	24.876

Polar
3z²-r²	49.752
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	11.788	0.000	0.000
y	0.000	11.788	0.000
z	0.000	0.000	11.226

<r²> (average value of r²) Å²

<r²>	587.836
(<r²>)^1/2	24.245

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: LSDA/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: LSDA/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)