CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-677.699225
Energy at 298.15K	-677.713999
HF Energy	-677.699225
Nuclear repulsion energy	789.829137

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3484	3224	0.00
2	A_1g	3193	2954	0.00
3	A_1g	1546	1430	0.00
4	A_1g	1407	1302	0.00
5	A_1g	1089	1007	0.00
6	A_1g	975	902	0.00
7	A_1g	406	376	0.00
8	A_1g	105	98	0.00
9	A_1u	1373	1271	0.00
10	A_1u	923	854	0.00
11	A_1u	354	328	0.00
12	A_1u	207	191	0.00
13	A_2g	1203	1113	0.00
14	A_2g	589	545	0.00
15	A_2g	290	269	0.00
16	A_2u	3489	3228	220.80
17	A_2u	3213	2973	39.49
18	A_2u	1553	1437	19.26
19	A_2u	1335	1235	0.38
20	A_2u	1104	1021	21.91
21	A_2u	525	486	1.09
22	A_2u	217	201	9.75
23	E_g	3488	3227	0.00
23	E_g	3488	3227	0.00
24	E_g	3204	2965	0.00
24	E_g	3204	2965	0.00
25	E_g	1545	1430	0.00
25	E_g	1545	1430	0.00
26	E_g	1404	1299	0.00
26	E_g	1404	1299	0.00
27	E_g	1279	1183	0.00
27	E_g	1279	1183	0.00
28	E_g	1065	986	0.00
28	E_g	1065	986	0.00
29	E_g	955	883	0.00
29	E_g	955	883	0.00
30	E_g	418	387	0.00
30	E_g	418	387	0.00
31	E_g	334	309	0.00
31	E_g	334	309	0.00
32	E_g	320	296	0.00
32	E_g	320	296	0.00
33	E_g	186	172	0.00
33	E_g	186	172	0.00
34	E_u	3485	3225	1.15
34	E_u	3485	3225	1.15
35	E_u	3195	2956	0.01
35	E_u	3195	2956	0.01
36	E_u	1540	1424	95.33
36	E_u	1540	1424	95.33
37	E_u	1410	1305	0.68
37	E_u	1410	1305	0.68
38	E_u	1240	1147	0.04
38	E_u	1240	1147	0.04
39	E_u	1060	981	72.35
39	E_u	1060	981	72.36
40	E_u	946	875	33.17
40	E_u	946	875	33.17
41	E_u	601	556	11.64
41	E_u	601	556	11.63
42	E_u	339	314	200.20
42	E_u	339	314	200.17
43	E_u	235	217	5.00
43	E_u	235	217	5.00
44	E_u	67	62	0.87
44	E_u	67	62	0.87

Unscaled Zero Point Vibrational Energy (zpe) 42605.3 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 39418.4 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 BLYP/STO-3G

A	B	C
0.02978	0.02978	0.01556

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	0.764	0.270
C2	0.000	-1.527	0.270
C3	1.323	0.764	0.270
C4	0.000	1.527	-0.270
C5	-1.323	-0.764	-0.270
C6	1.323	-0.764	-0.270
O7	-2.576	1.488	-0.040
O8	0.000	-2.975	-0.040
O9	2.576	1.488	-0.040
O10	0.000	2.975	0.040
O11	-2.576	-1.488	0.040
O12	2.576	-1.488	0.040
H13	-1.284	0.741	1.390
H14	0.000	-1.483	1.390
H15	1.284	0.741	1.390
H16	0.000	1.483	-1.390
H17	-1.284	-0.741	-1.390
H18	1.284	-0.741	-1.390
H19	-2.564	1.480	-1.085
H20	0.000	-2.960	-1.085
H21	2.564	1.480	-1.085
H22	0.000	2.960	1.085
H23	-2.564	-1.480	1.085
H24	2.564	-1.480	1.085

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		2.6453	2.6453	1.6197	1.6197	3.1018	1.4805	3.9778	3.9778	2.5870	2.5870	4.5081	1.1215	2.8377	2.8377	2.2410	2.2410	3.4375	1.9720	4.1776	4.1776	2.6907	2.6907	4.5611
C2	2.6453		2.6453	3.1018	1.6197	1.6197	3.9778	1.4805	3.9778	4.5081	2.5870	2.5870	2.8377	1.1215	2.8377	3.4375	2.2410	2.2410	4.1776	1.9720	4.1776	4.5611	2.6907	2.6907
C3	2.6453	2.6453		1.6197	3.1018	1.6197	3.9778	3.9778	1.4805	2.5870	4.5081	2.5870	2.8377	2.8377	1.1215	2.2410	3.4375	2.2410	4.1776	4.1776	1.9720	2.6907	4.5611	2.6907
C4	1.6197	3.1018	1.6197		2.6453	2.6453	2.5870	4.5081	2.5870	1.4805	3.9778	3.9778	2.2410	3.4375	2.2410	1.1215	2.8377	2.8377	2.6907	4.5611	2.6907	1.9720	4.1776	4.1776
C5	1.6197	1.6197	3.1018	2.6453		2.6453	2.5870	2.5870	4.5081	3.9778	1.4805	3.9778	2.2410	2.2410	3.4375	2.8377	1.1215	2.8377	2.6907	2.6907	4.5611	4.1776	1.9720	4.1776
C6	3.1018	1.6197	1.6197	2.6453	2.6453		4.5081	2.5870	2.5870	3.9778	3.9778	1.4805	3.4375	2.2410	2.2410	2.8377	2.8377	1.1215	4.5611	2.6907	2.6907	4.1776	4.1776	1.9720
O7	1.4805	3.9778	3.9778	2.5870	2.5870	4.5081		5.1529	5.1529	2.9761	2.9761	5.9506	2.0668	4.1842	4.1842	2.9088	2.9088	4.6580	1.0451	5.2454	5.2454	3.1738	3.1738	6.0411
O8	3.9778	1.4805	3.9778	4.5081	2.5870	2.5870	5.1529		5.1529	5.9506	2.9761	2.9761	4.1842	2.0668	4.1842	4.6580	2.9088	2.9088	5.2454	1.0451	5.2454	6.0411	3.1738	3.1738
O9	3.9778	3.9778	1.4805	2.5870	4.5081	2.5870	5.1529	5.1529		2.9761	5.9506	2.9761	4.1842	4.1842	2.0668	2.9088	4.6580	2.9088	5.2454	5.2454	1.0451	3.1738	6.0411	3.1738
O10	2.5870	4.5081	2.5870	1.4805	3.9778	3.9778	2.9761	5.9506	2.9761		5.1529	5.1529	2.9088	4.6580	2.9088	2.0668	4.1842	4.1842	3.1738	6.0411	3.1738	1.0451	5.2454	5.2454
O11	2.5870	2.5870	4.5081	3.9778	1.4805	3.9778	2.9761	2.9761	5.9506	5.1529		5.1529	2.9088	2.9088	4.6580	4.1842	2.0668	4.1842	3.1738	3.1738	6.0411	5.2454	1.0451	5.2454
O12	4.5081	2.5870	2.5870	3.9778	3.9778	1.4805	5.9506	2.9761	2.9761	5.1529	5.1529		4.6580	2.9088	2.9088	4.1842	4.1842	2.0668	6.0411	3.1738	3.1738	5.2454	5.2454	1.0451
H13	1.1215	2.8377	2.8377	2.2410	2.2410	3.4375	2.0668	4.1842	4.1842	2.9088	2.9088	4.6580		2.5685	2.5685	3.1512	3.1512	4.0654	2.8826	4.6346	4.6346	2.5819	2.5819	4.4538
H14	2.8377	1.1215	2.8377	3.4375	2.2410	2.2410	4.1842	2.0668	4.1842	4.6580	2.9088	2.9088	2.5685		2.5685	4.0654	3.1512	3.1512	4.6346	2.8826	4.6346	4.4538	2.5819	2.5819
H15	2.8377	2.8377	1.1215	2.2410	3.4375	2.2410	4.1842	4.1842	2.0668	2.9088	4.6580	2.9088	2.5685	2.5685		3.1512	4.0654	3.1512	4.6346	4.6346	2.8826	2.5819	4.4538	2.5819
H16	2.2410	3.4375	2.2410	1.1215	2.8377	2.8377	2.9088	4.6580	2.9088	2.0668	4.1842	4.1842	3.1512	4.0654	3.1512		2.5685	2.5685	2.5819	4.4538	2.5819	2.8826	4.6346	4.6346
H17	2.2410	2.2410	3.4375	2.8377	1.1215	2.8377	2.9088	2.9088	4.6580	4.1842	2.0668	4.1842	3.1512	3.1512	4.0654	2.5685		2.5685	2.5819	2.5819	4.4538	4.6346	2.8826	4.6346
H18	3.4375	2.2410	2.2410	2.8377	2.8377	1.1215	4.6580	2.9088	2.9088	4.1842	4.1842	2.0668	4.0654	3.1512	3.1512	2.5685	2.5685		4.4538	2.5819	2.5819	4.6346	4.6346	2.8826
H19	1.9720	4.1776	4.1776	2.6907	2.6907	4.5611	1.0451	5.2454	5.2454	3.1738	3.1738	6.0411	2.8826	4.6346	4.6346	2.5819	2.5819	4.4538		5.1275	5.1275	3.6705	3.6705	6.3059
H20	4.1776	1.9720	4.1776	4.5611	2.6907	2.6907	5.2454	1.0451	5.2454	6.0411	3.1738	3.1738	4.6346	2.8826	4.6346	4.4538	2.5819	2.5819	5.1275		5.1275	6.3059	3.6705	3.6705
H21	4.1776	4.1776	1.9720	2.6907	4.5611	2.6907	5.2454	5.2454	1.0451	3.1738	6.0411	3.1738	4.6346	4.6346	2.8826	2.5819	4.4538	2.5819	5.1275	5.1275		3.6705	6.3059	3.6705
H22	2.6907	4.5611	2.6907	1.9720	4.1776	4.1776	3.1738	6.0411	3.1738	1.0451	5.2454	5.2454	2.5819	4.4538	2.5819	2.8826	4.6346	4.6346	3.6705	6.3059	3.6705		5.1275	5.1275
H23	2.6907	2.6907	4.5611	4.1776	1.9720	4.1776	3.1738	3.1738	6.0411	5.2454	1.0451	5.2454	2.5819	2.5819	4.4538	4.6346	2.8826	4.6346	3.6705	3.6705	6.3059	5.1275		5.1275
H24	4.5611	2.6907	2.6907	4.1776	4.1776	1.9720	6.0411	3.1738	3.1738	5.2454	5.2454	1.0451	4.4538	2.5819	2.5819	4.6346	4.6346	2.8826	6.3059	3.6705	3.6705	5.1275	5.1275

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.495	C1	C4	O10	113.043
C1	C4	H16	108.304	C1	C5	C2	109.495
C1	C5	O11	113.043	C1	C5	H17	108.304
C1	O7	H19	101.267	C2	C5	O11	113.043
C2	C5	H17	108.304	C2	C6	C3	109.495
C2	C6	O12	113.043	C2	C6	H18	108.304
C2	O8	H20	101.267	C3	C4	O10	113.043
C3	C4	H16	108.304	C3	C6	O12	113.043
C3	C6	H18	108.304	C3	O9	H21	101.267
C4	C1	C5	109.495	C4	C1	O7	113.043
C4	C1	H13	108.304	C4	C3	C6	109.495
C4	C3	O9	113.043	C4	C3	H15	108.304
C4	O10	H22	101.267	C5	C1	O7	113.043
C5	C1	H13	108.304	C5	C2	C6	109.495
C5	C2	O8	113.043	C5	C2	H14	108.304
C5	O11	H23	101.267	C6	C2	O8	113.043
C6	C2	H14	108.304	C6	C3	O9	113.043
C6	C3	H15	108.304	C6	O12	H24	101.267
O7	C1	H13	104.335	O8	C2	H14	104.335
O9	C3	H15	104.335	O10	C4	H16	104.335
O11	C5	H17	104.335	O12	C6	H18	104.335

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	C	-0.005
4	C	-0.005
5	C	-0.005
6	C	-0.005
7	O	-0.213
8	O	-0.213
9	O	-0.213
10	O	-0.213
11	O	-0.213
12	O	-0.213
13	H	0.058
14	H	0.058
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058
19	H	0.160
20	H	0.160
21	H	0.160
22	H	0.160
23	H	0.160
24	H	0.160

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	-75.824	0.000	0.000
y	0.000	-75.824	0.000
z	0.000	0.000	-54.207

Traceless
	x	y	z
x	-10.808	0.000	0.000
y	0.000	-10.808	0.000
z	0.000	0.000	21.617

Polar
3z²-r²	43.234
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	9.089	0.000	0.000
y	0.000	9.089	0.000
z	0.000	0.000	7.894

<r²> (average value of r²) Å²

<r²>	638.796
(<r²>)^1/2	25.274

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)