CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-687.160590
Energy at 298.15K	-687.175518
HF Energy	-687.160590
Nuclear repulsion energy	824.959347

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3802	3653	0.00
2	A_1g	2994	2877	0.00
3	A_1g	1452	1395	0.00
4	A_1g	1347	1294	0.00
5	A_1g	1185	1138	0.00
6	A_1g	1009	970	0.00
7	A_1g	443	425	0.00
8	A_1g	121	116	0.00
9	A_1u	1336	1283	0.00
10	A_1u	1011	972	0.00
11	A_1u	322	310	0.00
12	A_1u	46	44	0.00
13	A_2g	1175	1129	0.00
14	A_2g	642	617	0.00
15	A_2g	48	46	0.00
16	A_2u	3800	3651	64.91
17	A_2u	3023	2905	191.98
18	A_2u	1451	1394	24.06
19	A_2u	1285	1234	0.51
20	A_2u	1133	1088	28.45
21	A_2u	574	552	0.27
22	A_2u	234	225	22.74
23	E_g	3800	3652	0.00
23	E_g	3800	3652	0.00
24	E_g	2998	2880	0.00
24	E_g	2998	2880	0.00
25	E_g	1430	1374	0.00
25	E_g	1430	1374	0.00
26	E_g	1390	1336	0.00
26	E_g	1390	1336	0.00
27	E_g	1211	1164	0.00
27	E_g	1211	1164	0.00
28	E_g	1140	1095	0.00
28	E_g	1140	1095	0.00
29	E_g	1010	970	0.00
29	E_g	1010	970	0.00
30	E_g	412	396	0.00
30	E_g	412	396	0.00
31	E_g	376	361	0.00
31	E_g	376	361	0.00
32	E_g	294	283	0.00
32	E_g	294	283	0.00
33	E_g	87	83	0.00
33	E_g	87	83	0.00
34	E_u	3801	3652	18.16
34	E_u	3801	3652	18.16
35	E_u	2986	2869	0.75
35	E_u	2986	2869	0.76
36	E_u	1430	1374	120.56
36	E_u	1430	1374	120.55
37	E_u	1370	1316	62.92
37	E_u	1370	1316	62.93
38	E_u	1197	1150	123.72
38	E_u	1197	1150	123.73
39	E_u	1144	1100	95.20
39	E_u	1144	1100	95.24
40	E_u	990	951	248.24
40	E_u	990	951	248.19
41	E_u	634	609	6.29
41	E_u	634	609	6.29
42	E_u	311	299	86.74
42	E_u	311	299	86.73
43	E_u	162	156	275.22
43	E_u	162	156	275.23
44	E_u	71	68	11.17
44	E_u	71	68	11.17

Unscaled Zero Point Vibrational Energy (zpe) 42461.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 40796.5 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 B3LYP/6-31G**

A	B	C
0.03250	0.03250	0.01698

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.269	0.733	0.245
C2	0.000	-1.465	0.245
C3	1.269	0.733	0.245
C4	0.000	1.465	-0.245
C5	-1.269	-0.733	-0.245
C6	1.269	-0.733	-0.245
O7	-2.458	1.419	-0.079
O8	0.000	-2.839	-0.079
O9	2.458	1.419	-0.079
O10	0.000	2.839	0.079
O11	-2.458	-1.419	0.079
O12	2.458	-1.419	0.079
H13	-1.253	0.724	1.347
H14	0.000	-1.447	1.347
H15	1.253	0.724	1.347
H16	0.000	1.447	-1.347
H17	-1.253	-0.724	-1.347
H18	1.253	-0.724	-1.347
H19	-2.535	1.463	-1.042
H20	0.000	-2.927	-1.042
H21	2.535	1.463	-1.042
H22	0.000	2.927	1.042
H23	-2.535	-1.463	1.042
H24	2.535	-1.463	1.042

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		2.5383	2.5383	1.5451	1.5451	2.9716	1.4110	3.8042	3.8042	2.4645	2.4645	4.3075	1.1022	2.7528	2.7528	2.1574	2.1574	3.3193	1.9473	4.0817	4.0817	2.6573	2.6573	4.4642
C2	2.5383		2.5383	2.9716	1.5451	1.5451	3.8042	1.4110	3.8042	4.3075	2.4645	2.4645	2.7528	1.1022	2.7528	3.3193	2.1574	2.1574	4.0817	1.9473	4.0817	4.4642	2.6573	2.6573
C3	2.5383	2.5383		1.5451	2.9716	1.5451	3.8042	3.8042	1.4110	2.4645	4.3075	2.4645	2.7528	2.7528	1.1022	2.1574	3.3193	2.1574	4.0817	4.0817	1.9473	2.6573	4.4642	2.6573
C4	1.5451	2.9716	1.5451		2.5383	2.5383	2.4645	4.3075	2.4645	1.4110	3.8042	3.8042	2.1574	3.3193	2.1574	1.1022	2.7528	2.7528	2.6573	4.4642	2.6573	1.9473	4.0817	4.0817
C5	1.5451	1.5451	2.9716	2.5383		2.5383	2.4645	2.4645	4.3075	3.8042	1.4110	3.8042	2.1574	2.1574	3.3193	2.7528	1.1022	2.7528	2.6573	2.6573	4.4642	4.0817	1.9473	4.0817
C6	2.9716	1.5451	1.5451	2.5383	2.5383		4.3075	2.4645	2.4645	3.8042	3.8042	1.4110	3.3193	2.1574	2.1574	2.7528	2.7528	1.1022	4.4642	2.6573	2.6573	4.0817	4.0817	1.9473
O7	1.4110	3.8042	3.8042	2.4645	2.4645	4.3075		4.9170	4.9170	2.8432	2.8432	5.6798	1.9923	4.0367	4.0367	2.7662	2.7662	4.4697	0.9672	5.0855	5.0855	3.0942	3.0942	5.8738
O8	3.8042	1.4110	3.8042	4.3075	2.4645	2.4645	4.9170		4.9170	5.6798	2.8432	2.8432	4.0367	1.9923	4.0367	4.4697	2.7662	2.7662	5.0855	0.9672	5.0855	5.8738	3.0942	3.0942
O9	3.8042	3.8042	1.4110	2.4645	4.3075	2.4645	4.9170	4.9170		2.8432	5.6798	2.8432	4.0367	4.0367	1.9923	2.7662	4.4697	2.7662	5.0855	5.0855	0.9672	3.0942	5.8738	3.0942
O10	2.4645	4.3075	2.4645	1.4110	3.8042	3.8042	2.8432	5.6798	2.8432		4.9170	4.9170	2.7662	4.4697	2.7662	1.9923	4.0367	4.0367	3.0942	5.8738	3.0942	0.9672	5.0855	5.0855
O11	2.4645	2.4645	4.3075	3.8042	1.4110	3.8042	2.8432	2.8432	5.6798	4.9170		4.9170	2.7662	2.7662	4.4697	4.0367	1.9923	4.0367	3.0942	3.0942	5.8738	5.0855	0.9672	5.0855
O12	4.3075	2.4645	2.4645	3.8042	3.8042	1.4110	5.6798	2.8432	2.8432	4.9170	4.9170		4.4697	2.7662	2.7662	4.0367	4.0367	1.9923	5.8738	3.0942	3.0942	5.0855	5.0855	0.9672
H13	1.1022	2.7528	2.7528	2.1574	2.1574	3.3193	1.9923	4.0367	4.0367	2.7662	2.7662	4.4697		2.5069	2.5069	3.0578	3.0578	3.9540	2.8101	4.5393	4.5393	2.5531	2.5531	4.3849
H14	2.7528	1.1022	2.7528	3.3193	2.1574	2.1574	4.0367	1.9923	4.0367	4.4697	2.7662	2.7662	2.5069		2.5069	3.9540	3.0578	3.0578	4.5393	2.8101	4.5393	4.3849	2.5531	2.5531
H15	2.7528	2.7528	1.1022	2.1574	3.3193	2.1574	4.0367	4.0367	1.9923	2.7662	4.4697	2.7662	2.5069	2.5069		3.0578	3.9540	3.0578	4.5393	4.5393	2.8101	2.5531	4.3849	2.5531
H16	2.1574	3.3193	2.1574	1.1022	2.7528	2.7528	2.7662	4.4697	2.7662	1.9923	4.0367	4.0367	3.0578	3.9540	3.0578		2.5069	2.5069	2.5531	4.3849	2.5531	2.8101	4.5393	4.5393
H17	2.1574	2.1574	3.3193	2.7528	1.1022	2.7528	2.7662	2.7662	4.4697	4.0367	1.9923	4.0367	3.0578	3.0578	3.9540	2.5069		2.5069	2.5531	2.5531	4.3849	4.5393	2.8101	4.5393
H18	3.3193	2.1574	2.1574	2.7528	2.7528	1.1022	4.4697	2.7662	2.7662	4.0367	4.0367	1.9923	3.9540	3.0578	3.0578	2.5069	2.5069		4.3849	2.5531	2.5531	4.5393	4.5393	2.8101
H19	1.9473	4.0817	4.0817	2.6573	2.6573	4.4642	0.9672	5.0855	5.0855	3.0942	3.0942	5.8738	2.8101	4.5393	4.5393	2.5531	2.5531	4.3849		5.0696	5.0696	3.5933	3.5933	6.2139
H20	4.0817	1.9473	4.0817	4.4642	2.6573	2.6573	5.0855	0.9672	5.0855	5.8738	3.0942	3.0942	4.5393	2.8101	4.5393	4.3849	2.5531	2.5531	5.0696		5.0696	6.2139	3.5933	3.5933
H21	4.0817	4.0817	1.9473	2.6573	4.4642	2.6573	5.0855	5.0855	0.9672	3.0942	5.8738	3.0942	4.5393	4.5393	2.8101	2.5531	4.3849	2.5531	5.0696	5.0696		3.5933	6.2139	3.5933
H22	2.6573	4.4642	2.6573	1.9473	4.0817	4.0817	3.0942	5.8738	3.0942	0.9672	5.0855	5.0855	2.5531	4.3849	2.5531	2.8101	4.5393	4.5393	3.5933	6.2139	3.5933		5.0696	5.0696
H23	2.6573	2.6573	4.4642	4.0817	1.9473	4.0817	3.0942	3.0942	5.8738	5.0855	0.9672	5.0855	2.5531	2.5531	4.3849	4.5393	2.8101	4.5393	3.5933	3.5933	6.2139	5.0696		5.0696
H24	4.4642	2.6573	2.6573	4.0817	4.0817	1.9473	5.8738	3.0942	3.0942	5.0855	5.0855	0.9672	4.3849	2.5531	2.5531	4.5393	4.5393	2.8101	6.2139	3.5933	3.5933	5.0696	5.0696

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.454	C1	C4	O10	112.886
C1	C4	H16	107.996	C1	C5	C2	110.454
C1	C5	O11	112.886	C1	C5	H17	107.996
C1	O7	H19	108.494	C2	C5	O11	112.886
C2	C5	H17	107.996	C2	C6	C3	110.454
C2	C6	O12	112.886	C2	C6	H18	107.996
C2	O8	H20	108.494	C3	C4	O10	112.886
C3	C4	H16	107.996	C3	C6	O12	112.886
C3	C6	H18	107.996	C3	O9	H21	108.494
C4	C1	C5	110.454	C4	C1	O7	112.886
C4	C1	H13	107.996	C4	C3	C6	110.454
C4	C3	O9	112.886	C4	C3	H15	107.996
C4	O10	H22	108.494	C5	C1	O7	112.886
C5	C1	H13	107.996	C5	C2	C6	110.454
C5	C2	O8	112.886	C5	C2	H14	107.996
C5	O11	H23	108.494	C6	C2	O8	112.886
C6	C2	H14	107.996	C6	C3	O9	112.886
C6	C3	H15	107.996	C6	O12	H24	108.494
O7	C1	H13	104.210	O8	C2	H14	104.210
O9	C3	H15	104.210	O10	C4	H16	104.210
O11	C5	H17	104.210	O12	C6	H18	104.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.149
2	C	0.149
3	C	0.149
4	C	0.149
5	C	0.149
6	C	0.149
7	O	-0.527
8	O	-0.527
9	O	-0.527
10	O	-0.527
11	O	-0.527
12	O	-0.527
13	H	0.073
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.073
18	H	0.073
19	H	0.304
20	H	0.304
21	H	0.304
22	H	0.304
23	H	0.304
24	H	0.304

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	-83.244	0.000	0.000
y	0.000	-83.244	0.000
z	0.000	0.000	-55.833

Traceless
	x	y	z
x	-13.705	0.000	0.000
y	0.000	-13.705	0.000
z	0.000	0.000	27.411

Polar
3z²-r²	54.822
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	12.348	0.000	0.000
y	0.000	12.349	0.000
z	0.000	0.000	11.467

<r²> (average value of r²) Å²

<r²>	594.254
(<r²>)^1/2	24.377

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)