CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-683.178086
Energy at 298.15K
HF Energy	-683.178086
Nuclear repulsion energy	822.298915

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3559	3397	0.00
2	A_1g	3048	2909	0.00
3	A_1g	1438	1372	0.00
4	A_1g	1377	1314	0.00
5	A_1g	1186	1132	0.00
6	A_1g	1008	962	0.00
7	A_1g	441	421	0.00
8	A_1g	127	121	0.00
9	A_1u	1355	1294	0.00
10	A_1u	1022	976	0.00
11	A_1u	307	293	0.00
12	A_1u	75	72	0.00
13	A_2g	1210	1155	0.00
14	A_2g	623	595	0.00
15	A_2g	145i	138i	0.00
16	A_2u	3558	3396	10.28
17	A_2u	3085	2945	127.22
18	A_2u	1446	1380	52.58
19	A_2u	1322	1262	0.00
20	A_2u	1107	1057	23.27
21	A_2u	574	548	0.12
22	A_2u	217	207	25.36
23	E_g	3558	3396	0.00
23	E_g	3558	3396	0.00
24	E_g	3058	2919	0.00
24	E_g	3058	2919	0.00
25	E_g	1435	1370	0.00
25	E_g	1435	1370	0.00
26	E_g	1398	1334	0.00
26	E_g	1398	1334	0.00
27	E_g	1249	1192	0.00
27	E_g	1249	1192	0.00
28	E_g	1120	1069	0.00
28	E_g	1120	1069	0.00
29	E_g	991	946	0.00
29	E_g	991	946	0.00
30	E_g	401	383	0.00
30	E_g	401	383	0.00
31	E_g	364	347	0.00
31	E_g	364	347	0.00
32	E_g	289	276	0.00
32	E_g	289	276	0.00
33	E_g	48	46	0.00
33	E_g	48	46	0.00
34	E_u	3558	3396	15.52
34	E_u	3558	3396	15.51
35	E_u	3041	2903	0.26
35	E_u	3041	2903	0.26
36	E_u	1414	1350	82.34
36	E_u	1414	1350	82.37
37	E_u	1402	1338	44.37
37	E_u	1402	1338	44.40
38	E_u	1220	1164	76.47
38	E_u	1220	1164	76.46
39	E_u	1144	1092	110.48
39	E_u	1144	1092	110.45
40	E_u	961	918	243.31
40	E_u	961	918	243.34
41	E_u	621	592	6.03
41	E_u	621	592	6.04
42	E_u	285	272	90.08
42	E_u	285	272	90.05
43	E_u	149	142	346.82
43	E_u	149	142	346.85
44	E_u	74	71	19.61
44	E_u	74	71	19.62

Unscaled Zero Point Vibrational Energy (zpe) 41745.9 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 39850.6 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 mPW1PW91/3-21G

A	B	C
0.03239	0.03239	0.01691

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.244
C2	0.000	-1.458	0.244
C3	1.263	0.729	0.244
C4	0.000	1.458	-0.244
C5	-1.263	-0.729	-0.244
C6	1.263	-0.729	-0.244
O7	-2.463	1.422	-0.092
O8	0.000	-2.844	-0.092
O9	2.463	1.422	-0.092
O10	0.000	2.844	0.092
O11	-2.463	-1.422	0.092
O12	2.463	-1.422	0.092
H13	-1.247	0.720	1.343
H14	0.000	-1.439	1.343
H15	1.247	0.720	1.343
H16	0.000	1.439	-1.343
H17	-1.247	-0.720	-1.343
H18	1.247	-0.720	-1.343
H19	-2.561	1.479	-1.068
H20	0.000	-2.958	-1.068
H21	2.561	1.479	-1.068
H22	0.000	2.958	1.068
H23	-2.561	-1.479	1.068
H24	2.561	-1.479	1.068

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		2.5255	2.5255	1.5374	1.5374	2.9567	1.4258	3.8043	3.8043	2.4677	2.4677	4.3045	1.0997	2.7396	2.7396	2.1489	2.1489	3.3036	1.9924	4.1118	4.1118	2.6909	2.6909	4.4920
C2	2.5255		2.5255	2.9567	1.5374	1.5374	3.8043	1.4258	3.8043	4.3045	2.4677	2.4677	2.7396	1.0997	2.7396	3.3036	2.1489	2.1489	4.1118	1.9924	4.1118	4.4920	2.6909	2.6909
C3	2.5255	2.5255		1.5374	2.9567	1.5374	3.8043	3.8043	1.4258	2.4677	4.3045	2.4677	2.7396	2.7396	1.0997	2.1489	3.3036	2.1489	4.1118	4.1118	1.9924	2.6909	4.4920	2.6909
C4	1.5374	2.9567	1.5374		2.5255	2.5255	2.4677	4.3045	2.4677	1.4258	3.8043	3.8043	2.1489	3.3036	2.1489	1.0997	2.7396	2.7396	2.6909	4.4920	2.6909	1.9924	4.1118	4.1118
C5	1.5374	1.5374	2.9567	2.5255		2.5255	2.4677	2.4677	4.3045	3.8043	1.4258	3.8043	2.1489	2.1489	3.3036	2.7396	1.0997	2.7396	2.6909	2.6909	4.4920	4.1118	1.9924	4.1118
C6	2.9567	1.5374	1.5374	2.5255	2.5255		4.3045	2.4677	2.4677	3.8043	3.8043	1.4258	3.3036	2.1489	2.1489	2.7396	2.7396	1.0997	4.4920	2.6909	2.6909	4.1118	4.1118	1.9924
O7	1.4258	3.8043	3.8043	2.4677	2.4677	4.3045		4.9256	4.9256	2.8497	2.8497	5.6905	2.0082	4.0389	4.0389	2.7624	2.7624	4.4621	0.9827	5.1184	5.1184	3.1258	3.1258	5.9163
O8	3.8043	1.4258	3.8043	4.3045	2.4677	2.4677	4.9256		4.9256	5.6905	2.8497	2.8497	4.0389	2.0082	4.0389	4.4621	2.7624	2.7624	5.1184	0.9827	5.1184	5.9163	3.1258	3.1258
O9	3.8043	3.8043	1.4258	2.4677	4.3045	2.4677	4.9256	4.9256		2.8497	5.6905	2.8497	4.0389	4.0389	2.0082	2.7624	4.4621	2.7624	5.1184	5.1184	0.9827	3.1258	5.9163	3.1258
O10	2.4677	4.3045	2.4677	1.4258	3.8043	3.8043	2.8497	5.6905	2.8497		4.9256	4.9256	2.7624	4.4621	2.7624	2.0082	4.0389	4.0389	3.1258	5.9163	3.1258	0.9827	5.1184	5.1184
O11	2.4677	2.4677	4.3045	3.8043	1.4258	3.8043	2.8497	2.8497	5.6905	4.9256		4.9256	2.7624	2.7624	4.4621	4.0389	2.0082	4.0389	3.1258	3.1258	5.9163	5.1184	0.9827	5.1184
O12	4.3045	2.4677	2.4677	3.8043	3.8043	1.4258	5.6905	2.8497	2.8497	4.9256	4.9256		4.4621	2.7624	2.7624	4.0389	4.0389	2.0082	5.9163	3.1258	3.1258	5.1184	5.1184	0.9827
H13	1.0997	2.7396	2.7396	2.1489	2.1489	3.3036	2.0082	4.0389	4.0389	2.7624	2.7624	4.4621		2.4930	2.4930	3.0479	3.0479	3.9376	2.8497	4.5708	4.5708	2.5764	2.5764	4.4056
H14	2.7396	1.0997	2.7396	3.3036	2.1489	2.1489	4.0389	2.0082	4.0389	4.4621	2.7624	2.7624	2.4930		2.4930	3.9376	3.0479	3.0479	4.5708	2.8497	4.5708	4.4056	2.5764	2.5764
H15	2.7396	2.7396	1.0997	2.1489	3.3036	2.1489	4.0389	4.0389	2.0082	2.7624	4.4621	2.7624	2.4930	2.4930		3.0479	3.9376	3.0479	4.5708	4.5708	2.8497	2.5764	4.4056	2.5764
H16	2.1489	3.3036	2.1489	1.0997	2.7396	2.7396	2.7624	4.4621	2.7624	2.0082	4.0389	4.0389	3.0479	3.9376	3.0479		2.4930	2.4930	2.5764	4.4056	2.5764	2.8497	4.5708	4.5708
H17	2.1489	2.1489	3.3036	2.7396	1.0997	2.7396	2.7624	2.7624	4.4621	4.0389	2.0082	4.0389	3.0479	3.0479	3.9376	2.4930		2.4930	2.5764	2.5764	4.4056	4.5708	2.8497	4.5708
H18	3.3036	2.1489	2.1489	2.7396	2.7396	1.0997	4.4621	2.7624	2.7624	4.0389	4.0389	2.0082	3.9376	3.0479	3.0479	2.4930	2.4930		4.4056	2.5764	2.5764	4.5708	4.5708	2.8497
H19	1.9924	4.1118	4.1118	2.6909	2.6909	4.4920	0.9827	5.1184	5.1184	3.1258	3.1258	5.9163	2.8497	4.5708	4.5708	2.5764	2.5764	4.4056		5.1227	5.1227	3.6486	3.6486	6.2892
H20	4.1118	1.9924	4.1118	4.4920	2.6909	2.6909	5.1184	0.9827	5.1184	5.9163	3.1258	3.1258	4.5708	2.8497	4.5708	4.4056	2.5764	2.5764	5.1227		5.1227	6.2892	3.6486	3.6486
H21	4.1118	4.1118	1.9924	2.6909	4.4920	2.6909	5.1184	5.1184	0.9827	3.1258	5.9163	3.1258	4.5708	4.5708	2.8497	2.5764	4.4056	2.5764	5.1227	5.1227		3.6486	6.2892	3.6486
H22	2.6909	4.4920	2.6909	1.9924	4.1118	4.1118	3.1258	5.9163	3.1258	0.9827	5.1184	5.1184	2.5764	4.4056	2.5764	2.8497	4.5708	4.5708	3.6486	6.2892	3.6486		5.1227	5.1227
H23	2.6909	2.6909	4.4920	4.1118	1.9924	4.1118	3.1258	3.1258	5.9163	5.1184	0.9827	5.1184	2.5764	2.5764	4.4056	4.5708	2.8497	4.5708	3.6486	3.6486	6.2892	5.1227		5.1227
H24	4.4920	2.6909	2.6909	4.1118	4.1118	1.9924	5.9163	3.1258	3.1258	5.1184	5.1184	0.9827	4.4056	2.5764	2.5764	4.5708	4.5708	2.8497	6.2892	3.6486	3.6486	5.1227	5.1227

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.440	C1	C4	O10	112.716
C1	C4	H16	107.994	C1	C5	C2	110.440
C1	C5	O11	112.716	C1	C5	H17	107.994
C1	O7	H19	110.278	C2	C5	O11	112.716
C2	C5	H17	107.994	C2	C6	C3	110.440
C2	C6	O12	112.716	C2	C6	H18	107.994
C2	O8	H20	110.278	C3	C4	O10	112.716
C3	C4	H16	107.994	C3	C6	O12	112.716
C3	C6	H18	107.994	C3	O9	H21	110.278
C4	C1	C5	110.440	C4	C1	O7	112.716
C4	C1	H13	107.994	C4	C3	C6	110.440
C4	C3	O9	112.716	C4	C3	H15	107.994
C4	O10	H22	110.278	C5	C1	O7	112.716
C5	C1	H13	107.994	C5	C2	C6	110.440
C5	C2	O8	112.716	C5	C2	H14	107.994
C5	O11	H23	110.278	C6	C2	O8	112.716
C6	C2	H14	107.994	C6	C3	O9	112.716
C6	C3	H15	107.994	C6	O12	H24	110.278
O7	C1	H13	104.603	O8	C2	H14	104.603
O9	C3	H15	104.603	O10	C4	H16	104.603
O11	C5	H17	104.603	O12	C6	H18	104.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.025
4	C	-0.025
5	C	-0.025
6	C	-0.025
7	O	-0.550
8	O	-0.550
9	O	-0.550
10	O	-0.550
11	O	-0.550
12	O	-0.550
13	H	0.218
14	H	0.218
15	H	0.218
16	H	0.218
17	H	0.218
18	H	0.218
19	H	0.356
20	H	0.356
21	H	0.356
22	H	0.356
23	H	0.356
24	H	0.356

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	-83.962	0.000	0.000
y	0.000	-83.962	0.000
z	0.000	0.000	-56.087

Traceless
	x	y	z
x	-13.938	0.000	0.000
y	0.000	-13.938	0.000
z	0.000	0.000	27.875

Polar
3z²-r²	55.751
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	11.182	0.000	0.000
y	0.000	11.182	0.000
z	0.000	0.000	10.651

<r²> (average value of r²) Å²

<r²>	596.746
(<r²>)^1/2	24.428

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)