CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-136.928985
Energy at 298.15K
HF Energy	-136.928985
Nuclear repulsion energy	455.958792

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3780	3651	0.00
2	A_1g	3011	2908	0.00
3	A_1g	1439	1390	0.00
4	A_1g	1319	1274	0.00
5	A_1g	1168	1128	0.00
6	A_1g	1001	967	0.00
7	A_1g	433	418	0.00
8	A_1g	113	109	0.00
9	A_1u	1337	1291	0.00
10	A_1u	1003	969	0.00
11	A_1u	316	306	0.00
12	A_1u	61i	59i	0.00
13	A_2g	1157	1118	0.00
14	A_2g	623	601	0.00
15	A_2g	26	25	0.00
16	A_2u	3779	3650	61.84
17	A_2u	3044	2940	233.20
18	A_2u	1439	1389	28.67
19	A_2u	1257	1214	1.70
20	A_2u	1123	1084	32.85
21	A_2u	558	539	0.21
22	A_2u	223	215	27.84
23	E_g	3779	3649	0.00
23	E_g	3779	3649	0.00
24	E_g	3018	2915	0.00
24	E_g	3018	2915	0.00
25	E_g	1423	1375	0.00
25	E_g	1423	1375	0.00
26	E_g	1382	1334	0.00
26	E_g	1382	1334	0.00
27	E_g	1195	1154	0.00
27	E_g	1195	1154	0.00
28	E_g	1128	1089	0.00
28	E_g	1128	1089	0.00
29	E_g	996	961	0.00
29	E_g	996	961	0.00
30	E_g	399	385	0.00
30	E_g	399	385	0.00
31	E_g	361	349	0.00
31	E_g	361	349	0.00
32	E_g	286	277	0.00
32	E_g	286	277	0.00
33	E_g	58	56	0.00
33	E_g	58	56	0.00
34	E_u	3779	3650	19.87
34	E_u	3779	3650	19.87
35	E_u	3003	2900	3.64
35	E_u	3003	2900	3.66
36	E_u	1417	1369	158.57
36	E_u	1417	1369	158.42
37	E_u	1343	1297	31.03
37	E_u	1343	1297	31.08
38	E_u	1191	1150	147.73
38	E_u	1191	1150	147.59
39	E_u	1125	1086	62.73
39	E_u	1125	1086	62.81
40	E_u	972	939	242.38
40	E_u	972	939	242.35
41	E_u	606	585	7.39
41	E_u	606	585	7.37
42	E_u	304	293	80.99
42	E_u	304	293	81.12
43	E_u	143	138	282.59
43	E_u	143	138	282.30
44	E_u	64	62	15.96
44	E_u	64	62	15.98

Unscaled Zero Point Vibrational Energy (zpe) 42015.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 40574.6 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 B3LYP/CEP-31G*

A	B	C
0.03194	0.03194	0.01669

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.277	0.737	0.253
C2	0.000	-1.474	0.253
C3	1.277	0.737	0.253
C4	0.000	1.474	-0.253
C5	-1.277	-0.737	-0.253
C6	1.277	-0.737	-0.253
O7	-2.482	1.433	-0.065
O8	0.000	-2.865	-0.065
O9	2.482	1.433	-0.065
O10	0.000	2.865	0.065
O11	-2.482	-1.433	0.065
O12	2.482	-1.433	0.065
H13	-1.261	0.728	1.362
H14	0.000	-1.456	1.362
H15	1.261	0.728	1.362
H16	0.000	1.456	-1.362
H17	-1.261	-0.728	-1.362
H18	1.261	-0.728	-1.362
H19	-2.561	1.478	-1.036
H20	0.000	-2.957	-1.036
H21	2.561	1.478	-1.036
H22	0.000	2.957	1.036
H23	-2.561	-1.478	1.036
H24	2.561	-1.478	1.036

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		2.5537	2.5537	1.5590	1.5590	2.9920	1.4271	3.8355	3.8355	2.4890	2.4890	4.3439	1.1089	2.7696	2.7696	2.1810	2.1810	3.3463	1.9648	4.1157	4.1157	2.6777	2.6777	4.4999
C2	2.5537		2.5537	2.9920	1.5590	1.5590	3.8355	1.4271	3.8355	4.3439	2.4890	2.4890	2.7696	1.1089	2.7696	3.3463	2.1810	2.1810	4.1157	1.9648	4.1157	4.4999	2.6777	2.6777
C3	2.5537	2.5537		1.5590	2.9920	1.5590	3.8355	3.8355	1.4271	2.4890	4.3439	2.4890	2.7696	2.7696	1.1089	2.1810	3.3463	2.1810	4.1157	4.1157	1.9648	2.6777	4.4999	2.6777
C4	1.5590	2.9920	1.5590		2.5537	2.5537	2.4890	4.3439	2.4890	1.4271	3.8355	3.8355	2.1810	3.3463	2.1810	1.1089	2.7696	2.7696	2.6777	4.4999	2.6777	1.9648	4.1157	4.1157
C5	1.5590	1.5590	2.9920	2.5537		2.5537	2.4890	2.4890	4.3439	3.8355	1.4271	3.8355	2.1810	2.1810	3.3463	2.7696	1.1089	2.7696	2.6777	2.6777	4.4999	4.1157	1.9648	4.1157
C6	2.9920	1.5590	1.5590	2.5537	2.5537		4.3439	2.4890	2.4890	3.8355	3.8355	1.4271	3.3463	2.1810	2.1810	2.7696	2.7696	1.1089	4.4999	2.6777	2.6777	4.1157	4.1157	1.9648
O7	1.4271	3.8355	3.8355	2.4890	2.4890	4.3439		4.9631	4.9631	2.8685	2.8685	5.7324	2.0060	4.0672	4.0672	2.8000	2.8000	4.5119	0.9749	5.1351	5.1351	3.1136	3.1136	5.9256
O8	3.8355	1.4271	3.8355	4.3439	2.4890	2.4890	4.9631		4.9631	5.7324	2.8685	2.8685	4.0672	2.0060	4.0672	4.5119	2.8000	2.8000	5.1351	0.9749	5.1351	5.9256	3.1136	3.1136
O9	3.8355	3.8355	1.4271	2.4890	4.3439	2.4890	4.9631	4.9631		2.8685	5.7324	2.8685	4.0672	4.0672	2.0060	2.8000	4.5119	2.8000	5.1351	5.1351	0.9749	3.1136	5.9256	3.1136
O10	2.4890	4.3439	2.4890	1.4271	3.8355	3.8355	2.8685	5.7324	2.8685		4.9631	4.9631	2.8000	4.5119	2.8000	2.0060	4.0672	4.0672	3.1136	5.9256	3.1136	0.9749	5.1351	5.1351
O11	2.4890	2.4890	4.3439	3.8355	1.4271	3.8355	2.8685	2.8685	5.7324	4.9631		4.9631	2.8000	2.8000	4.5119	4.0672	2.0060	4.0672	3.1136	3.1136	5.9256	5.1351	0.9749	5.1351
O12	4.3439	2.4890	2.4890	3.8355	3.8355	1.4271	5.7324	2.8685	2.8685	4.9631	4.9631		4.5119	2.8000	2.8000	4.0672	4.0672	2.0060	5.9256	3.1136	3.1136	5.1351	5.1351	0.9749
H13	1.1089	2.7696	2.7696	2.1810	2.1810	3.3463	2.0060	4.0672	4.0672	2.8000	2.8000	4.5119		2.5222	2.5222	3.0889	3.0889	3.9878	2.8290	4.5739	4.5739	2.5815	2.5815	4.4251
H14	2.7696	1.1089	2.7696	3.3463	2.1810	2.1810	4.0672	2.0060	4.0672	4.5119	2.8000	2.8000	2.5222		2.5222	3.9878	3.0889	3.0889	4.5739	2.8290	4.5739	4.4251	2.5815	2.5815
H15	2.7696	2.7696	1.1089	2.1810	3.3463	2.1810	4.0672	4.0672	2.0060	2.8000	4.5119	2.8000	2.5222	2.5222		3.0889	3.9878	3.0889	4.5739	4.5739	2.8290	2.5815	4.4251	2.5815
H16	2.1810	3.3463	2.1810	1.1089	2.7696	2.7696	2.8000	4.5119	2.8000	2.0060	4.0672	4.0672	3.0889	3.9878	3.0889		2.5222	2.5222	2.5815	4.4251	2.5815	2.8290	4.5739	4.5739
H17	2.1810	2.1810	3.3463	2.7696	1.1089	2.7696	2.8000	2.8000	4.5119	4.0672	2.0060	4.0672	3.0889	3.0889	3.9878	2.5222		2.5222	2.5815	2.5815	4.4251	4.5739	2.8290	4.5739
H18	3.3463	2.1810	2.1810	2.7696	2.7696	1.1089	4.5119	2.8000	2.8000	4.0672	4.0672	2.0060	3.9878	3.0889	3.0889	2.5222	2.5222		4.4251	2.5815	2.5815	4.5739	4.5739	2.8290
H19	1.9648	4.1157	4.1157	2.6777	2.6777	4.4999	0.9749	5.1351	5.1351	3.1136	3.1136	5.9256	2.8290	4.5739	4.5739	2.5815	2.5815	4.4251		5.1214	5.1214	3.6107	3.6107	6.2663
H20	4.1157	1.9648	4.1157	4.4999	2.6777	2.6777	5.1351	0.9749	5.1351	5.9256	3.1136	3.1136	4.5739	2.8290	4.5739	4.4251	2.5815	2.5815	5.1214		5.1214	6.2663	3.6107	3.6107
H21	4.1157	4.1157	1.9648	2.6777	4.4999	2.6777	5.1351	5.1351	0.9749	3.1136	5.9256	3.1136	4.5739	4.5739	2.8290	2.5815	4.4251	2.5815	5.1214	5.1214		3.6107	6.2663	3.6107
H22	2.6777	4.4999	2.6777	1.9648	4.1157	4.1157	3.1136	5.9256	3.1136	0.9749	5.1351	5.1351	2.5815	4.4251	2.5815	2.8290	4.5739	4.5739	3.6107	6.2663	3.6107		5.1214	5.1214
H23	2.6777	2.6777	4.4999	4.1157	1.9648	4.1157	3.1136	3.1136	5.9256	5.1351	0.9749	5.1351	2.5815	2.5815	4.4251	4.5739	2.8290	4.5739	3.6107	3.6107	6.2663	5.1214		5.1214
H24	4.4999	2.6777	2.6777	4.1157	4.1157	1.9648	5.9256	3.1136	3.1136	5.1351	5.1351	0.9749	4.4251	2.5815	2.5815	4.5739	4.5739	2.8290	6.2663	3.6107	3.6107	5.1214	5.1214

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.973	C1	C4	O10	112.849
C1	C4	H16	108.492	C1	C5	C2	109.973
C1	C5	O11	112.849	C1	C5	H17	108.492
C1	O7	H19	108.288	C2	C5	O11	112.849
C2	C5	H17	108.492	C2	C6	C3	109.973
C2	C6	O12	112.849	C2	C6	H18	108.492
C2	O8	H20	108.288	C3	C4	O10	112.849
C3	C4	H16	108.492	C3	C6	O12	112.849
C3	C6	H18	108.492	C3	O9	H21	108.288
C4	C1	C5	109.973	C4	C1	O7	112.849
C4	C1	H13	108.492	C4	C3	C6	109.973
C4	C3	O9	112.849	C4	C3	H15	108.492
C4	O10	H22	108.288	C5	C1	O7	112.849
C5	C1	H13	108.492	C5	C2	C6	109.973
C5	C2	O8	112.849	C5	C2	H14	108.492
C5	O11	H23	108.288	C6	C2	O8	112.849
C6	C2	H14	108.492	C6	C3	O9	112.849
C6	C3	H15	108.492	C6	O12	H24	108.288
O7	C1	H13	103.850	O8	C2	H14	103.850
O9	C3	H15	103.850	O10	C4	H16	103.850
O11	C5	H17	103.850	O12	C6	H18	103.850

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.162
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	O	-0.369
8	O	-0.369
9	O	-0.369
10	O	-0.369
11	O	-0.369
12	O	-0.369
13	H	0.155
14	H	0.155
15	H	0.155
16	H	0.155
17	H	0.155
18	H	0.155
19	H	0.376
20	H	0.376
21	H	0.376
22	H	0.376
23	H	0.376
24	H	0.376

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	-86.239	0.000	0.000
y	0.000	-86.239	0.000
z	0.000	0.000	-54.977

Traceless
	x	y	z
x	-15.631	0.000	0.000
y	0.000	-15.631	0.000
z	0.000	0.000	31.262

Polar
3z²-r²	62.524
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	13.037	0.000	0.000
y	0.000	13.040	0.000
z	0.000	0.000	11.204

<r²> (average value of r²) Å²

<r²>	479.566
(<r²>)^1/2	21.899

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)