CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-687.006015
Energy at 298.15K
HF Energy	-687.006015
Nuclear repulsion energy	815.013016

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3654	3635	0.00
2	A_1g	2926	2911	0.00
3	A_1g	1388	1381	0.00
4	A_1g	1282	1275	0.00
5	A_1g	1096	1090	0.00
6	A_1g	965	960	0.00
7	A_1g	419	417	0.00
8	A_1g	110	109	0.00
9	A_1u	1276	1270	0.00
10	A_1u	935	930	0.00
11	A_1u	302	300	0.00
12	A_1u	97i	96i	0.00
13	A_2g	1140	1134	0.00
14	A_2g	613	610	0.00
15	A_2g	108i	107i	0.00
16	A_2u	3653	3634	53.84
17	A_2u	2956	2941	164.22
18	A_2u	1398	1391	16.48
19	A_2u	1210	1204	1.77
20	A_2u	1064	1058	21.17
21	A_2u	544	541	0.13
22	A_2u	227	225	25.80
23	E_g	3653	3634	0.00
23	E_g	3653	3634	0.00
24	E_g	2932	2916	0.00
24	E_g	2932	2916	0.00
25	E_g	1377	1370	0.00
25	E_g	1377	1370	0.00
26	E_g	1325	1318	0.00
26	E_g	1325	1318	0.00
27	E_g	1155	1149	0.00
27	E_g	1155	1149	0.00
28	E_g	1061	1056	0.00
28	E_g	1061	1056	0.00
29	E_g	942	937	0.00
29	E_g	942	937	0.00
30	E_g	397	395	0.00
30	E_g	397	395	0.00
31	E_g	357	355	0.00
31	E_g	357	355	0.00
32	E_g	274	273	0.00
32	E_g	274	273	0.00
33	E_g	45i	45i	0.00
33	E_g	45i	45i	0.00
34	E_u	3653	3634	29.09
34	E_u	3653	3634	29.08
35	E_u	2919	2904	1.67
35	E_u	2919	2904	1.68
36	E_u	1373	1365	86.86
36	E_u	1373	1365	86.85
37	E_u	1313	1306	38.17
37	E_u	1313	1306	38.17
38	E_u	1149	1143	104.09
38	E_u	1149	1143	104.13
39	E_u	1060	1055	112.20
39	E_u	1060	1055	112.23
40	E_u	933	928	241.98
40	E_u	933	928	241.94
41	E_u	609	606	7.53
41	E_u	609	606	7.53
42	E_u	293	292	57.18
42	E_u	293	292	57.16
43	E_u	117	117	278.64
43	E_u	117	117	278.71
44	E_u	59	59	30.39
44	E_u	59	59	30.36

Unscaled Zero Point Vibrational Energy (zpe) 40384.4 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 40170.3 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/6-31+G**

A	B	C
0.03172	0.03172	0.01657

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	0.740	0.249
C2	0.000	-1.479	0.249
C3	1.281	0.740	0.249
C4	0.000	1.479	-0.249
C5	-1.281	-0.740	-0.249
C6	1.281	-0.740	-0.249
O7	-2.489	1.437	-0.072
O8	0.000	-2.874	-0.072
O9	2.489	1.437	-0.072
O10	0.000	2.874	0.072
O11	-2.489	-1.437	0.072
O12	2.489	-1.437	0.072
H13	-1.273	0.735	1.357
H14	0.000	-1.470	1.357
H15	1.273	0.735	1.357
H16	0.000	1.470	-1.357
H17	-1.273	-0.735	-1.357
H18	1.273	-0.735	-1.357
H19	-2.583	1.491	-1.044
H20	0.000	-2.982	-1.044
H21	2.583	1.491	-1.044
H22	0.000	2.982	1.044
H23	-2.583	-1.491	1.044
H24	2.583	-1.491	1.044

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		2.5624	2.5624	1.5612	1.5612	3.0005	1.4316	3.8480	3.8480	2.4961	2.4961	4.3575	1.1081	2.7840	2.7840	2.1809	2.1809	3.3584	1.9829	4.1434	4.1434	2.7023	2.7023	4.5320
C2	2.5624		2.5624	3.0005	1.5612	1.5612	3.8480	1.4316	3.8480	4.3575	2.4961	2.4961	2.7840	1.1081	2.7840	3.3584	2.1809	2.1809	4.1434	1.9829	4.1434	4.5320	2.7023	2.7023
C3	2.5624	2.5624		1.5612	3.0005	1.5612	3.8480	3.8480	1.4316	2.4961	4.3575	2.4961	2.7840	2.7840	1.1081	2.1809	3.3584	2.1809	4.1434	4.1434	1.9829	2.7023	4.5320	2.7023
C4	1.5612	3.0005	1.5612		2.5624	2.5624	2.4961	4.3575	2.4961	1.4316	3.8480	3.8480	2.1809	3.3584	2.1809	1.1081	2.7840	2.7840	2.7023	4.5320	2.7023	1.9829	4.1434	4.1434
C5	1.5612	1.5612	3.0005	2.5624		2.5624	2.4961	2.4961	4.3575	3.8480	1.4316	3.8480	2.1809	2.1809	3.3584	2.7840	1.1081	2.7840	2.7023	2.7023	4.5320	4.1434	1.9829	4.1434
C6	3.0005	1.5612	1.5612	2.5624	2.5624		4.3575	2.4961	2.4961	3.8480	3.8480	1.4316	3.3584	2.1809	2.1809	2.7840	2.7840	1.1081	4.5320	2.7023	2.7023	4.1434	4.1434	1.9829
O7	1.4316	3.8480	3.8480	2.4961	2.4961	4.3575		4.9788	4.9788	2.8781	2.8781	5.7508	2.0040	4.0853	4.0853	2.8020	2.8020	4.5305	0.9783	5.1649	5.1649	3.1351	3.1351	5.9622
O8	3.8480	1.4316	3.8480	4.3575	2.4961	2.4961	4.9788		4.9788	5.7508	2.8781	2.8781	4.0853	2.0040	4.0853	4.5305	2.8020	2.8020	5.1649	0.9783	5.1649	5.9622	3.1351	3.1351
O9	3.8480	3.8480	1.4316	2.4961	4.3575	2.4961	4.9788	4.9788		2.8781	5.7508	2.8781	4.0853	4.0853	2.0040	2.8020	4.5305	2.8020	5.1649	5.1649	0.9783	3.1351	5.9622	3.1351
O10	2.4961	4.3575	2.4961	1.4316	3.8480	3.8480	2.8781	5.7508	2.8781		4.9788	4.9788	2.8020	4.5305	2.8020	2.0040	4.0853	4.0853	3.1351	5.9622	3.1351	0.9783	5.1649	5.1649
O11	2.4961	2.4961	4.3575	3.8480	1.4316	3.8480	2.8781	2.8781	5.7508	4.9788		4.9788	2.8020	2.8020	4.5305	4.0853	2.0040	4.0853	3.1351	3.1351	5.9622	5.1649	0.9783	5.1649
O12	4.3575	2.4961	2.4961	3.8480	3.8480	1.4316	5.7508	2.8781	2.8781	4.9788	4.9788		4.5305	2.8020	2.8020	4.0853	4.0853	2.0040	5.9622	3.1351	3.1351	5.1649	5.1649	0.9783
H13	1.1081	2.7840	2.7840	2.1809	2.1809	3.3584	2.0040	4.0853	4.0853	2.8020	2.8020	4.5305		2.5456	2.5456	3.0872	3.0872	4.0013	2.8381	4.6048	4.6048	2.6019	2.6019	4.4631
H14	2.7840	1.1081	2.7840	3.3584	2.1809	2.1809	4.0853	2.0040	4.0853	4.5305	2.8020	2.8020	2.5456		2.5456	4.0013	3.0872	3.0872	4.6048	2.8381	4.6048	4.4631	2.6019	2.6019
H15	2.7840	2.7840	1.1081	2.1809	3.3584	2.1809	4.0853	4.0853	2.0040	2.8020	4.5305	2.8020	2.5456	2.5456		3.0872	4.0013	3.0872	4.6048	4.6048	2.8381	2.6019	4.4631	2.6019
H16	2.1809	3.3584	2.1809	1.1081	2.7840	2.7840	2.8020	4.5305	2.8020	2.0040	4.0853	4.0853	3.0872	4.0013	3.0872		2.5456	2.5456	2.6019	4.4631	2.6019	2.8381	4.6048	4.6048
H17	2.1809	2.1809	3.3584	2.7840	1.1081	2.7840	2.8020	2.8020	4.5305	4.0853	2.0040	4.0853	3.0872	3.0872	4.0013	2.5456		2.5456	2.6019	2.6019	4.4631	4.6048	2.8381	4.6048
H18	3.3584	2.1809	2.1809	2.7840	2.7840	1.1081	4.5305	2.8020	2.8020	4.0853	4.0853	2.0040	4.0013	3.0872	3.0872	2.5456	2.5456		4.4631	2.6019	2.6019	4.6048	4.6048	2.8381
H19	1.9829	4.1434	4.1434	2.7023	2.7023	4.5320	0.9783	5.1649	5.1649	3.1351	3.1351	5.9622	2.8381	4.6048	4.6048	2.6019	2.6019	4.4631		5.1657	5.1657	3.6406	3.6406	6.3197
H20	4.1434	1.9829	4.1434	4.5320	2.7023	2.7023	5.1649	0.9783	5.1649	5.9622	3.1351	3.1351	4.6048	2.8381	4.6048	4.4631	2.6019	2.6019	5.1657		5.1657	6.3197	3.6406	3.6406
H21	4.1434	4.1434	1.9829	2.7023	4.5320	2.7023	5.1649	5.1649	0.9783	3.1351	5.9622	3.1351	4.6048	4.6048	2.8381	2.6019	4.4631	2.6019	5.1657	5.1657		3.6406	6.3197	3.6406
H22	2.7023	4.5320	2.7023	1.9829	4.1434	4.1434	3.1351	5.9622	3.1351	0.9783	5.1649	5.1649	2.6019	4.4631	2.6019	2.8381	4.6048	4.6048	3.6406	6.3197	3.6406		5.1657	5.1657
H23	2.7023	2.7023	4.5320	4.1434	1.9829	4.1434	3.1351	3.1351	5.9622	5.1649	0.9783	5.1649	2.6019	2.6019	4.4631	4.6048	2.8381	4.6048	3.6406	3.6406	6.3197	5.1657		5.1657
H24	4.5320	2.7023	2.7023	4.1434	4.1434	1.9829	5.9622	3.1351	3.1351	5.1649	5.1649	0.9783	4.4631	2.6019	2.6019	4.6048	4.6048	2.8381	6.3197	3.6406	3.6406	5.1657	5.1657

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.298	C1	C4	O10	112.960
C1	C4	H16	108.380	C1	C5	C2	110.298
C1	C5	O11	112.960	C1	C5	H17	108.380
C1	O7	H19	109.292	C2	C5	O11	112.960
C2	C5	H17	108.380	C2	C6	C3	110.298
C2	C6	O12	112.960	C2	C6	H18	108.380
C2	O8	H20	109.292	C3	C4	O10	112.960
C3	C4	H16	108.380	C3	C6	O12	112.960
C3	C6	H18	108.380	C3	O9	H21	109.292
C4	C1	C5	110.298	C4	C1	O7	112.960
C4	C1	H13	108.380	C4	C3	C6	110.298
C4	C3	O9	112.960	C4	C3	H15	108.380
C4	O10	H22	109.292	C5	C1	O7	112.960
C5	C1	H13	108.380	C5	C2	C6	110.298
C5	C2	O8	112.960	C5	C2	H14	108.380
C5	O11	H23	109.292	C6	C2	O8	112.960
C6	C2	H14	108.380	C6	C3	O9	112.960
C6	C3	H15	108.380	C6	O12	H24	109.292
O7	C1	H13	103.460	O8	C2	H14	103.460
O9	C3	H15	103.460	O10	C4	H16	103.460
O11	C5	H17	103.460	O12	C6	H18	103.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.041
2	C	-0.041
3	C	-0.041
4	C	-0.041
5	C	-0.041
6	C	-0.041
7	O	-0.407
8	O	-0.407
9	O	-0.407
10	O	-0.407
11	O	-0.407
12	O	-0.407
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.330
20	H	0.330
21	H	0.330
22	H	0.330
23	H	0.330
24	H	0.330

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	-88.617	0.000	0.000
y	0.000	-88.617	0.000
z	0.000	0.000	-57.957

Traceless
	x	y	z
x	-15.330	0.000	0.000
y	0.000	-15.330	0.000
z	0.000	0.000	30.660

Polar
3z²-r²	61.320
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	16.228	0.000	0.000
y	0.000	16.228	-0.000
z	0.000	-0.000	13.328

<r²> (average value of r²) Å²

<r²>	610.774
(<r²>)^1/2	24.714

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)