CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-683.379984
Energy at 298.15K	-683.396493
HF Energy	-683.379984
Nuclear repulsion energy	834.203359

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4139	3758	0.00
2	A_1g	3156	2866	0.00
3	A_1g	1578	1433	0.00
4	A_1g	1442	1310	0.00
5	A_1g	1311	1191	0.00
6	A_1g	1100	999	0.00
7	A_1g	478	434	0.00
8	A_1g	134	122	0.00
9	A_1u	1493	1356	0.00
10	A_1u	1143	1038	0.00
11	A_1u	352	319	0.00
12	A_1u	136	123	0.00
13	A_2g	1272	1155	0.00
14	A_2g	698	634	0.00
15	A_2g	149	135	0.00
16	A_2u	4137	3756	249.71
17	A_2u	3186	2893	250.41
18	A_2u	1566	1422	19.55
19	A_2u	1372	1246	0.03
20	A_2u	1255	1139	34.08
21	A_2u	623	566	0.15
22	A_2u	259	235	26.39
23	E_g	4137	3756	0.00
23	E_g	4137	3756	0.00
24	E_g	3156	2866	0.00
24	E_g	3156	2866	0.00
25	E_g	1557	1413	0.00
25	E_g	1557	1413	0.00
26	E_g	1530	1389	0.00
26	E_g	1530	1389	0.00
27	E_g	1293	1174	0.00
27	E_g	1293	1174	0.00
28	E_g	1273	1155	0.00
28	E_g	1273	1155	0.00
29	E_g	1116	1014	0.00
29	E_g	1116	1014	0.00
30	E_g	446	405	0.00
30	E_g	446	405	0.00
31	E_g	415	376	0.00
31	E_g	415	376	0.00
32	E_g	321	291	0.00
32	E_g	321	291	0.00
33	E_g	154	140	0.00
33	E_g	154	140	0.00
34	E_u	4137	3757	29.12
34	E_u	4137	3757	29.12
35	E_u	3144	2855	0.75
35	E_u	3144	2855	0.75
36	E_u	1562	1418	154.70
36	E_u	1562	1418	154.70
37	E_u	1478	1342	77.29
37	E_u	1478	1342	77.29
38	E_u	1314	1193	190.77
38	E_u	1314	1193	190.77
39	E_u	1246	1131	15.66
39	E_u	1246	1131	15.66
40	E_u	1089	989	297.20
40	E_u	1089	989	297.20
41	E_u	683	621	6.99
41	E_u	683	621	6.99
42	E_u	337	306	93.87
42	E_u	337	306	93.87
43	E_u	216	197	308.21
43	E_u	216	197	308.21
44	E_u	82	75	8.11
44	E_u	82	75	8.11

Unscaled Zero Point Vibrational Energy (zpe) 46174.6 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 41926.5 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 HF/cc-pVDZ

A	B	C
0.03322	0.03322	0.01739

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.238
C2	0.000	-1.455	0.238
C3	1.260	0.728	0.238
C4	0.000	1.455	-0.238
C5	-1.260	-0.728	-0.238
C6	1.260	-0.728	-0.238
O7	-2.426	1.401	-0.112
O8	0.000	-2.802	-0.112
O9	2.426	1.401	-0.112
O10	0.000	2.802	0.112
O11	-2.426	-1.401	0.112
O12	2.426	-1.401	0.112
H13	-1.261	0.728	1.335
H14	0.000	-1.456	1.335
H15	1.261	0.728	1.335
H16	0.000	1.456	-1.335
H17	-1.261	-0.728	-1.335
H18	1.261	-0.728	-1.335
H19	-2.505	1.446	-1.054
H20	0.000	-2.892	-1.054
H21	2.505	1.446	-1.054
H22	0.000	2.892	1.054
H23	-2.505	-1.446	1.054
H24	2.505	-1.446	1.054

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		2.5207	2.5207	1.5314	1.5314	2.9494	1.3915	3.7641	3.7641	2.4303	2.4303	4.2590	1.0965	2.7495	2.7495	2.1434	2.1434	3.3093	1.9326	4.0449	4.0449	2.6341	2.6341	4.4232
C2	2.5207		2.5207	2.9494	1.5314	1.5314	3.7641	1.3915	3.7641	4.2590	2.4303	2.4303	2.7495	1.0965	2.7495	3.3093	2.1434	2.1434	4.0449	1.9326	4.0449	4.4232	2.6341	2.6341
C3	2.5207	2.5207		1.5314	2.9494	1.5314	3.7641	3.7641	1.3915	2.4303	4.2590	2.4303	2.7495	2.7495	1.0965	2.1434	3.3093	2.1434	4.0449	4.0449	1.9326	2.6341	4.4232	2.6341
C4	1.5314	2.9494	1.5314		2.5207	2.5207	2.4303	4.2590	2.4303	1.3915	3.7641	3.7641	2.1434	3.3093	2.1434	1.0965	2.7495	2.7495	2.6341	4.4232	2.6341	1.9326	4.0449	4.0449
C5	1.5314	1.5314	2.9494	2.5207		2.5207	2.4303	2.4303	4.2590	3.7641	1.3915	3.7641	2.1434	2.1434	3.3093	2.7495	1.0965	2.7495	2.6341	2.6341	4.4232	4.0449	1.9326	4.0449
C6	2.9494	1.5314	1.5314	2.5207	2.5207		4.2590	2.4303	2.4303	3.7641	3.7641	1.3915	3.3093	2.1434	2.1434	2.7495	2.7495	1.0965	4.4232	2.6341	2.6341	4.0449	4.0449	1.9326
O7	1.3915	3.7641	3.7641	2.4303	2.4303	4.2590		4.8529	4.8529	2.8108	2.8108	5.6082	1.9762	4.0181	4.0181	2.7175	2.7175	4.4300	0.9462	5.0204	5.0204	3.0777	3.0777	5.8122
O8	3.7641	1.3915	3.7641	4.2590	2.4303	2.4303	4.8529		4.8529	5.6082	2.8108	2.8108	4.0181	1.9762	4.0181	4.4300	2.7175	2.7175	5.0204	0.9462	5.0204	5.8122	3.0777	3.0777
O9	3.7641	3.7641	1.3915	2.4303	4.2590	2.4303	4.8529	4.8529		2.8108	5.6082	2.8108	4.0181	4.0181	1.9762	2.7175	4.4300	2.7175	5.0204	5.0204	0.9462	3.0777	5.8122	3.0777
O10	2.4303	4.2590	2.4303	1.3915	3.7641	3.7641	2.8108	5.6082	2.8108		4.8529	4.8529	2.7175	4.4300	2.7175	1.9762	4.0181	4.0181	3.0777	5.8122	3.0777	0.9462	5.0204	5.0204
O11	2.4303	2.4303	4.2590	3.7641	1.3915	3.7641	2.8108	2.8108	5.6082	4.8529		4.8529	2.7175	2.7175	4.4300	4.0181	1.9762	4.0181	3.0777	3.0777	5.8122	5.0204	0.9462	5.0204
O12	4.2590	2.4303	2.4303	3.7641	3.7641	1.3915	5.6082	2.8108	2.8108	4.8529	4.8529		4.4300	2.7175	2.7175	4.0181	4.0181	1.9762	5.8122	3.0777	3.0777	5.0204	5.0204	0.9462
H13	1.0965	2.7495	2.7495	2.1434	2.1434	3.3093	1.9762	4.0181	4.0181	2.7175	2.7175	4.4300		2.5222	2.5222	3.0409	3.0409	3.9508	2.7874	4.5170	4.5170	2.5202	2.5202	4.3572
H14	2.7495	1.0965	2.7495	3.3093	2.1434	2.1434	4.0181	1.9762	4.0181	4.4300	2.7175	2.7175	2.5222		2.5222	3.9508	3.0409	3.0409	4.5170	2.7874	4.5170	4.3572	2.5202	2.5202
H15	2.7495	2.7495	1.0965	2.1434	3.3093	2.1434	4.0181	4.0181	1.9762	2.7175	4.4300	2.7175	2.5222	2.5222		3.0409	3.9508	3.0409	4.5170	4.5170	2.7874	2.5202	4.3572	2.5202
H16	2.1434	3.3093	2.1434	1.0965	2.7495	2.7495	2.7175	4.4300	2.7175	1.9762	4.0181	4.0181	3.0409	3.9508	3.0409		2.5222	2.5222	2.5202	4.3572	2.5202	2.7874	4.5170	4.5170
H17	2.1434	2.1434	3.3093	2.7495	1.0965	2.7495	2.7175	2.7175	4.4300	4.0181	1.9762	4.0181	3.0409	3.0409	3.9508	2.5222		2.5222	2.5202	2.5202	4.3572	4.5170	2.7874	4.5170
H18	3.3093	2.1434	2.1434	2.7495	2.7495	1.0965	4.4300	2.7175	2.7175	4.0181	4.0181	1.9762	3.9508	3.0409	3.0409	2.5222	2.5222		4.3572	2.5202	2.5202	4.5170	4.5170	2.7874
H19	1.9326	4.0449	4.0449	2.6341	2.6341	4.4232	0.9462	5.0204	5.0204	3.0777	3.0777	5.8122	2.7874	4.5170	4.5170	2.5202	2.5202	4.3572		5.0091	5.0091	3.5791	3.5791	6.1564
H20	4.0449	1.9326	4.0449	4.4232	2.6341	2.6341	5.0204	0.9462	5.0204	5.8122	3.0777	3.0777	4.5170	2.7874	4.5170	4.3572	2.5202	2.5202	5.0091		5.0091	6.1564	3.5791	3.5791
H21	4.0449	4.0449	1.9326	2.6341	4.4232	2.6341	5.0204	5.0204	0.9462	3.0777	5.8122	3.0777	4.5170	4.5170	2.7874	2.5202	4.3572	2.5202	5.0091	5.0091		3.5791	6.1564	3.5791
H22	2.6341	4.4232	2.6341	1.9326	4.0449	4.0449	3.0777	5.8122	3.0777	0.9462	5.0204	5.0204	2.5202	4.3572	2.5202	2.7874	4.5170	4.5170	3.5791	6.1564	3.5791		5.0091	5.0091
H23	2.6341	2.6341	4.4232	4.0449	1.9326	4.0449	3.0777	3.0777	5.8122	5.0204	0.9462	5.0204	2.5202	2.5202	4.3572	4.5170	2.7874	4.5170	3.5791	3.5791	6.1564	5.0091		5.0091
H24	4.4232	2.6341	2.6341	4.0449	4.0449	1.9326	5.8122	3.0777	3.0777	5.0204	5.0204	0.9462	4.3572	2.5202	2.5202	4.5170	4.5170	2.7874	6.1564	3.5791	3.5791	5.0091	5.0091

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.773	C1	C4	O10	112.418
C1	C4	H16	108.158	C1	C5	C2	110.773
C1	C5	O11	112.418	C1	C5	H17	108.158
C1	O7	H19	110.069	C2	C5	O11	112.418
C2	C5	H17	108.158	C2	C6	C3	110.773
C2	C6	O12	112.418	C2	C6	H18	108.158
C2	O8	H20	110.069	C3	C4	O10	112.418
C3	C4	H16	108.158	C3	C6	O12	112.418
C3	C6	H18	108.158	C3	O9	H21	110.069
C4	C1	C5	110.773	C4	C1	O7	112.418
C4	C1	H13	108.158	C4	C3	C6	110.773
C4	C3	O9	112.418	C4	C3	H15	108.158
C4	O10	H22	110.069	C5	C1	O7	112.418
C5	C1	H13	108.158	C5	C2	C6	110.773
C5	C2	O8	112.418	C5	C2	H14	108.158
C5	O11	H23	110.069	C6	C2	O8	112.418
C6	C2	H14	108.158	C6	C3	O9	112.418
C6	C3	H15	108.158	C6	O12	H24	110.069
O7	C1	H13	104.555	O8	C2	H14	104.555
O9	C3	H15	104.555	O10	C4	H16	104.555
O11	C5	H17	104.555	O12	C6	H18	104.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.193
2	C	0.193
3	C	0.193
4	C	0.193
5	C	0.193
6	C	0.193
7	O	-0.349
8	O	-0.349
9	O	-0.349
10	O	-0.349
11	O	-0.349
12	O	-0.349
13	H	0.004
14	H	0.004
15	H	0.004
16	H	0.004
17	H	0.004
18	H	0.004
19	H	0.152
20	H	0.152
21	H	0.152
22	H	0.152
23	H	0.152
24	H	0.152

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	-85.211	0.000	0.000
y	0.000	-85.211	0.000
z	0.000	0.000	-55.021

Traceless
	x	y	z
x	-15.095	0.000	0.000
y	0.000	-15.095	0.000
z	0.000	0.000	30.190

Polar
3z²-r²	60.380
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	11.083	0.000	0.000
y	0.000	11.083	0.000
z	0.000	0.000	10.830

<r²> (average value of r²) Å²

<r²>	582.910
(<r²>)^1/2	24.144

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)