CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-683.060129
Energy at 298.15K	-683.075716
HF Energy	-683.060129
Nuclear repulsion energy	821.701969

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3566	3378	0.00
2	A_1g	3033	2872	0.00
3	A_1g	1440	1364	0.00
4	A_1g	1372	1299	0.00
5	A_1g	447	424	0.00
6	A_1g	132	125	0.00
7	A_1u	1363	1291	0.00
8	A_1u	1041	986	0.00
9	A_1u	327	309	0.01
10	A_1u	157	148	0.00
11	A_1u	93	88	0.00
12	A_2g	630	596	0.00
13	A_2u	3565	3377	16.46
14	A_2u	3068	2906	97.37
15	A_2u	1444	1367	56.04
16	A_2u	1329	1259	0.06
17	A_2u	1211	1147	0.00
18	A_2u	1207	1143	0.00
19	A_2u	1125	1065	26.16
20	A_2u	1014	960	0.00
21	A_2u	1010	957	0.00
22	A_2u	1010	956	0.00
23	A_2u	579	549	0.16
24	A_2u	221	210	31.93
25	E_g	3565	3377	0.00
25	E_g	3565	3377	0.00
26	E_g	3043	2882	0.00
26	E_g	3043	2882	0.00
27	E_g	1431	1355	0.00
27	E_g	1431	1355	0.00
28	E_g	1406	1332	0.00
28	E_g	1406	1332	0.00
29	E_g	1249	1183	0.00
29	E_g	1249	1183	0.00
30	E_g	1138	1078	0.00
30	E_g	1138	1078	0.00
31	E_g	403	382	0.00
31	E_g	403	382	0.00
32	E_g	370	351	0.00
32	E_g	370	351	0.00
33	E_g	309	293	0.00
33	E_g	309	293	0.00
34	E_i	296	281	175.45
34	E_u	3565	3377	15.83
35	E_u	3565	3377	15.93
35	E_u	3027	2867	0.57
36	E_u	3027	2867	0.54
36	E_u	1417	1342	44.61
37	E_u	1416	1342	44.63
37	E_u	1398	1324	84.52
38	E_u	1398	1324	83.98
38	E_u	1218	1154	68.55
39	E_u	1217	1153	68.58
39	E_u	1165	1103	117.47
40	E_u	1164	1103	119.23
40	E_u	976	924	245.64
41	E_u	975	924	246.91
41	E_u	624	591	5.54
42	E_u	624	591	5.71
42	E_u	296	281	177.91
43	E_u	219	208	289.78
43	E_u	219	207	290.44
44	E_u	140	133	0.00
44	E_u	140	133	0.00
45	E_u	80	76	10.17
45	E_u	80	76	9.95

Unscaled Zero Point Vibrational Energy (zpe) 42228.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 39999.1 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 M06-2X/3-21G*

A	B	C
0.03235	0.03235	0.01690

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.252	0.723	0.261
C2	0.000	-1.446	0.261
C3	1.252	0.723	0.261
C4	0.000	1.446	-0.261
C5	-1.252	-0.723	-0.261
C6	1.252	-0.723	-0.261
O7	-2.471	1.427	-0.026
O8	0.000	-2.854	-0.026
O9	2.471	1.427	-0.026
O10	0.000	2.854	0.026
O11	-2.471	-1.427	0.026
O12	2.471	-1.427	0.026
H13	-1.208	0.697	1.360
H14	0.000	-1.395	1.360
H15	1.208	0.697	1.360
H16	0.000	1.395	-1.360
H17	-1.208	-0.697	-1.360
H18	1.208	-0.697	-1.360
H19	-2.578	1.489	-1.011
H20	0.000	-2.977	-1.011
H21	2.578	1.489	-1.011
H22	0.000	2.977	1.011
H23	-2.578	-1.489	1.011
H24	2.578	-1.489	1.011

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		2.5038	2.5038	1.5369	1.5369	2.9378	1.4373	3.8002	3.8002	2.4826	2.4826	4.3058	1.0999	2.6940	2.6940	2.1552	2.1552	3.2700	1.9911	4.1079	4.1079	2.6856	2.6856	4.4859
C2	2.5038		2.5038	2.9378	1.5369	1.5369	3.8002	1.4373	3.8002	4.3058	2.4826	2.4826	2.6940	1.0999	2.6940	3.2700	2.1552	2.1552	4.1079	1.9911	4.1079	4.4859	2.6856	2.6856
C3	2.5038	2.5038		1.5369	2.9378	1.5369	3.8002	3.8002	1.4373	2.4826	4.3058	2.4826	2.6940	2.6940	1.0999	2.1552	3.2700	2.1552	4.1079	4.1079	1.9911	2.6856	4.4859	2.6856
C4	1.5369	2.9378	1.5369		2.5038	2.5038	2.4826	4.3058	2.4826	1.4373	3.8002	3.8002	2.1552	3.2700	2.1552	1.0999	2.6940	2.6940	2.6856	4.4859	2.6856	1.9911	4.1079	4.1079
C5	1.5369	1.5369	2.9378	2.5038		2.5038	2.4826	2.4826	4.3058	3.8002	1.4373	3.8002	2.1552	2.1552	3.2700	2.6940	1.0999	2.6940	2.6856	2.6856	4.4859	4.1079	1.9911	4.1079
C6	2.9378	1.5369	1.5369	2.5038	2.5038		4.3058	2.4826	2.4826	3.8002	3.8002	1.4373	3.2700	2.1552	2.1552	2.6940	2.6940	1.0999	4.4859	2.6856	2.6856	4.1079	4.1079	1.9911
O7	1.4373	3.8002	3.8002	2.4826	2.4826	4.3058		4.9430	4.9430	2.8543	2.8543	5.7079	2.0126	3.9988	3.9988	2.8083	2.8083	4.4527	0.9926	5.1452	5.1452	3.0965	3.0965	5.9226
O8	3.8002	1.4373	3.8002	4.3058	2.4826	2.4826	4.9430		4.9430	5.7079	2.8543	2.8543	3.9988	2.0126	3.9988	4.4527	2.8083	2.8083	5.1452	0.9926	5.1452	5.9226	3.0965	3.0965
O9	3.8002	3.8002	1.4373	2.4826	4.3058	2.4826	4.9430	4.9430		2.8543	5.7079	2.8543	3.9988	3.9988	2.0126	2.8083	4.4527	2.8083	5.1452	5.1452	0.9926	3.0965	5.9226	3.0965
O10	2.4826	4.3058	2.4826	1.4373	3.8002	3.8002	2.8543	5.7079	2.8543		4.9430	4.9430	2.8083	4.4527	2.8083	2.0126	3.9988	3.9988	3.0965	5.9226	3.0965	0.9926	5.1452	5.1452
O11	2.4826	2.4826	4.3058	3.8002	1.4373	3.8002	2.8543	2.8543	5.7079	4.9430		4.9430	2.8083	2.8083	4.4527	3.9988	2.0126	3.9988	3.0965	3.0965	5.9226	5.1452	0.9926	5.1452
O12	4.3058	2.4826	2.4826	3.8002	3.8002	1.4373	5.7079	2.8543	2.8543	4.9430	4.9430		4.4527	2.8083	2.8083	3.9988	3.9988	2.0126	5.9226	3.0965	3.0965	5.1452	5.1452	0.9926
H13	1.0999	2.6940	2.6940	2.1552	2.1552	3.2700	2.0126	3.9988	3.9988	2.8083	2.8083	4.4527		2.4155	2.4155	3.0560	3.0560	3.8954	2.8506	4.5367	4.5367	2.6033	2.6033	4.3855
H14	2.6940	1.0999	2.6940	3.2700	2.1552	2.1552	3.9988	2.0126	3.9988	4.4527	2.8083	2.8083	2.4155		2.4155	3.8954	3.0560	3.0560	4.5367	2.8506	4.5367	4.3855	2.6033	2.6033
H15	2.6940	2.6940	1.0999	2.1552	3.2700	2.1552	3.9988	3.9988	2.0126	2.8083	4.4527	2.8083	2.4155	2.4155		3.0560	3.8954	3.0560	4.5367	4.5367	2.8506	2.6033	4.3855	2.6033
H16	2.1552	3.2700	2.1552	1.0999	2.6940	2.6940	2.8083	4.4527	2.8083	2.0126	3.9988	3.9988	3.0560	3.8954	3.0560		2.4155	2.4155	2.6033	4.3855	2.6033	2.8506	4.5367	4.5367
H17	2.1552	2.1552	3.2700	2.6940	1.0999	2.6940	2.8083	2.8083	4.4527	3.9988	2.0126	3.9988	3.0560	3.0560	3.8954	2.4155		2.4155	2.6033	2.6033	4.3855	4.5367	2.8506	4.5367
H18	3.2700	2.1552	2.1552	2.6940	2.6940	1.0999	4.4527	2.8083	2.8083	3.9988	3.9988	2.0126	3.8954	3.0560	3.0560	2.4155	2.4155		4.3855	2.6033	2.6033	4.5367	4.5367	2.8506
H19	1.9911	4.1079	4.1079	2.6856	2.6856	4.4859	0.9926	5.1452	5.1452	3.0965	3.0965	5.9226	2.8506	4.5367	4.5367	2.6033	2.6033	4.3855		5.1565	5.1565	3.5993	3.5993	6.2884
H20	4.1079	1.9911	4.1079	4.4859	2.6856	2.6856	5.1452	0.9926	5.1452	5.9226	3.0965	3.0965	4.5367	2.8506	4.5367	4.3855	2.6033	2.6033	5.1565		5.1565	6.2884	3.5993	3.5993
H21	4.1079	4.1079	1.9911	2.6856	4.4859	2.6856	5.1452	5.1452	0.9926	3.0965	5.9226	3.0965	4.5367	4.5367	2.8506	2.6033	4.3855	2.6033	5.1565	5.1565		3.5993	6.2884	3.5993
H22	2.6856	4.4859	2.6856	1.9911	4.1079	4.1079	3.0965	5.9226	3.0965	0.9926	5.1452	5.1452	2.6033	4.3855	2.6033	2.8506	4.5367	4.5367	3.5993	6.2884	3.5993		5.1565	5.1565
H23	2.6856	2.6856	4.4859	4.1079	1.9911	4.1079	3.0965	3.0965	5.9226	5.1452	0.9926	5.1452	2.6033	2.6033	4.3855	4.5367	2.8506	4.5367	3.5993	3.5993	6.2884	5.1565		5.1565
H24	4.4859	2.6856	2.6856	4.1079	4.1079	1.9911	5.9226	3.0965	3.0965	5.1452	5.1452	0.9926	4.3855	2.6033	2.6033	4.5367	4.5367	2.8506	6.2884	3.5993	3.5993	5.1565	5.1565

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.091	C1	C4	O10	113.135
C1	C4	H16	108.505	C1	C5	C2	109.091
C1	C5	O11	113.135	C1	C5	H17	108.505
C1	O7	H19	108.669	C2	C5	O11	113.135
C2	C5	H17	108.505	C2	C6	C3	109.091
C2	C6	O12	113.135	C2	C6	H18	108.505
C2	O8	H20	108.669	C3	C4	O10	113.135
C3	C4	H16	108.505	C3	C6	O12	113.135
C3	C6	H18	108.505	C3	O9	H21	108.669
C4	C1	C5	109.091	C4	C1	O7	113.135
C4	C1	H13	108.505	C4	C3	C6	109.091
C4	C3	O9	113.135	C4	C3	H15	108.505
C4	O10	H22	108.669	C5	C1	O7	113.135
C5	C1	H13	108.505	C5	C2	C6	109.091
C5	C2	O8	113.135	C5	C2	H14	108.505
C5	O11	H23	108.669	C6	C2	O8	113.135
C6	C2	H14	108.505	C6	C3	O9	113.135
C6	C3	H15	108.505	C6	O12	H24	108.669
O7	C1	H13	104.191	O8	C2	H14	104.191
O9	C3	H15	104.191	O10	C4	H16	104.191
O11	C5	H17	104.191	O12	C6	H18	104.191

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.001
4	C	0.001
5	C	0.001
6	C	0.001
7	O	-0.555
8	O	-0.555
9	O	-0.555
10	O	-0.555
11	O	-0.555
12	O	-0.555
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.355
20	H	0.355
21	H	0.355
22	H	0.355
23	H	0.355
24	H	0.355

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	-85.351	0.000	0.000
y	0.000	-85.351	0.000
z	0.000	0.000	-56.218

Traceless
	x	y	z
x	-14.566	0.000	0.000
y	0.000	-14.566	0.000
z	0.000	0.000	29.132

Polar
3z²-r²	58.265
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	10.906	0.000	0.000
y	0.000	10.894	0.003
z	0.000	0.003	10.703

<r²> (average value of r²) Å²

<r²>	597.958
(<r²>)^1/2	24.453

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)