CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-686.721617
Energy at 298.15K
HF Energy	-686.721617
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3650	3579	0.00
2	A_1g	2948	2890	0.00
3	A_1g	1440	1411	0.00
4	A_1g	1336	1310	0.00
5	A_1g	1148	1126	0.00
6	A_1g	990	971	0.00
7	A_1g	433	424	0.00
8	A_1g	117	114	0.00
9	A_1u	1307	1282	0.00
10	A_1u	969	950	0.00
11	A_1u	321	315	0.00
12	A_1u	81i	79i	0.00
13	A_2g	1154	1132	0.00
14	A_2g	629	616	0.00
15	A_2g	26	26	0.00
16	A_2u	3649	3577	34.73
17	A_2u	2978	2920	224.79
18	A_2u	1442	1414	25.05
19	A_2u	1269	1244	1.83
20	A_2u	1105	1083	24.80
21	A_2u	562	551	0.26
22	A_2u	228	224	21.72
23	E_g	3649	3577	0.00
23	E_g	3649	3577	0.00
24	E_g	2952	2894	0.00
24	E_g	2952	2894	0.00
25	E_g	1421	1393	0.00
25	E_g	1421	1393	0.00
26	E_g	1362	1335	0.00
26	E_g	1362	1335	0.00
27	E_g	1202	1178	0.00
27	E_g	1202	1178	0.00
28	E_g	1102	1081	0.00
28	E_g	1102	1081	0.00
29	E_g	978	959	0.00
29	E_g	978	959	0.00
30	E_g	406	398	0.00
30	E_g	406	398	0.00
31	E_g	365	358	0.00
31	E_g	365	358	0.00
32	E_g	292	287	0.00
32	E_g	292	287	0.00
33	E_g	21	21	0.00
33	E_g	21	20	0.00
34	E_u	3649	3578	14.21
34	E_u	3649	3578	14.21
35	E_u	2939	2881	0.17
35	E_u	2939	2881	0.17
36	E_u	1416	1389	138.25
36	E_u	1416	1389	138.21
37	E_u	1353	1327	49.74
37	E_u	1353	1327	49.70
38	E_u	1181	1158	84.64
38	E_u	1181	1158	84.72
39	E_u	1110	1089	130.35
39	E_u	1110	1088	130.21
40	E_u	962	943	237.62
40	E_u	962	943	237.54
41	E_u	624	612	8.30
41	E_u	624	611	8.32
42	E_u	307	301	88.86
42	E_u	307	301	88.77
43	E_u	150	147	254.64
43	E_u	150	147	254.85
44	E_u	62	61	13.82
44	E_u	62	61	13.87

Unscaled Zero Point Vibrational Energy (zpe) 41314.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 40504.9 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 B97D3/6-31G*

A	B	C
0.03229	0.03229	0.01687

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	0.734	0.250
C2	0.000	-1.467	0.250
C3	1.271	0.734	0.250
C4	0.000	1.467	-0.250
C5	-1.271	-0.734	-0.250
C6	1.271	-0.734	-0.250
O7	-2.469	1.425	-0.057
O8	0.000	-2.851	-0.057
O9	2.469	1.425	-0.057
O10	0.000	2.851	0.057
O11	-2.469	-1.425	0.057
O12	2.469	-1.425	0.057
H13	-1.246	0.720	1.356
H14	0.000	-1.439	1.356
H15	1.246	0.720	1.356
H16	0.000	1.439	-1.356
H17	-1.246	-0.720	-1.356
H18	1.246	-0.720	-1.356
H19	-2.540	1.467	-1.028
H20	0.000	-2.933	-1.028
H21	2.540	1.467	-1.028
H22	0.000	2.933	1.028
H23	-2.540	-1.467	1.028
H24	2.540	-1.467	1.028

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		2.5411	2.5411	1.5499	1.5499	2.9765	1.4174	3.8153	3.8153	2.4767	2.4767	4.3222	1.1060	2.7490	2.7490	2.1656	2.1656	3.3202	1.9453	4.0859	4.0859	2.6570	2.6570	4.4688
C2	2.5411		2.5411	2.9765	1.5499	1.5499	3.8153	1.4174	3.8153	4.3222	2.4767	2.4767	2.7490	1.1060	2.7490	3.3202	2.1656	2.1656	4.0859	1.9453	4.0859	4.4688	2.6570	2.6570
C3	2.5411	2.5411		1.5499	2.9765	1.5499	3.8153	3.8153	1.4174	2.4767	4.3222	2.4767	2.7490	2.7490	1.1060	2.1656	3.3202	2.1656	4.0859	4.0859	1.9453	2.6570	4.4688	2.6570
C4	1.5499	2.9765	1.5499		2.5411	2.5411	2.4767	4.3222	2.4767	1.4174	3.8153	3.8153	2.1656	3.3202	2.1656	1.1060	2.7490	2.7490	2.6570	4.4688	2.6570	1.9453	4.0859	4.0859
C5	1.5499	1.5499	2.9765	2.5411		2.5411	2.4767	2.4767	4.3222	3.8153	1.4174	3.8153	2.1656	2.1656	3.3202	2.7490	1.1060	2.7490	2.6570	2.6570	4.4688	4.0859	1.9453	4.0859
C6	2.9765	1.5499	1.5499	2.5411	2.5411		4.3222	2.4767	2.4767	3.8153	3.8153	1.4174	3.3202	2.1656	2.1656	2.7490	2.7490	1.1060	4.4688	2.6570	2.6570	4.0859	4.0859	1.9453
O7	1.4174	3.8153	3.8153	2.4767	2.4767	4.3222		4.9377	4.9377	2.8531	2.8531	5.7027	1.9974	4.0370	4.0370	2.7894	2.7894	4.4820	0.9745	5.1026	5.1026	3.0901	3.0901	5.8852
O8	3.8153	1.4174	3.8153	4.3222	2.4767	2.4767	4.9377		4.9377	5.7027	2.8531	2.8531	4.0370	1.9974	4.0370	4.4820	2.7894	2.7894	5.1026	0.9745	5.1026	5.8852	3.0901	3.0901
O9	3.8153	3.8153	1.4174	2.4767	4.3222	2.4767	4.9377	4.9377		2.8531	5.7027	2.8531	4.0370	4.0370	1.9974	2.7894	4.4820	2.7894	5.1026	5.1026	0.9745	3.0901	5.8852	3.0901
O10	2.4767	4.3222	2.4767	1.4174	3.8153	3.8153	2.8531	5.7027	2.8531		4.9377	4.9377	2.7894	4.4820	2.7894	1.9974	4.0370	4.0370	3.0901	5.8852	3.0901	0.9745	5.1026	5.1026
O11	2.4767	2.4767	4.3222	3.8153	1.4174	3.8153	2.8531	2.8531	5.7027	4.9377		4.9377	2.7894	2.7894	4.4820	4.0370	1.9974	4.0370	3.0901	3.0901	5.8852	5.1026	0.9745	5.1026
O12	4.3222	2.4767	2.4767	3.8153	3.8153	1.4174	5.7027	2.8531	2.8531	4.9377	4.9377		4.4820	2.7894	2.7894	4.0370	4.0370	1.9974	5.8852	3.0901	3.0901	5.1026	5.1026	0.9745
H13	1.1060	2.7490	2.7490	2.1656	2.1656	3.3202	1.9974	4.0370	4.0370	2.7894	2.7894	4.4820		2.4926	2.4926	3.0695	3.0695	3.9541	2.8137	4.5366	4.5366	2.5615	2.5615	4.3846
H14	2.7490	1.1060	2.7490	3.3202	2.1656	2.1656	4.0370	1.9974	4.0370	4.4820	2.7894	2.7894	2.4926		2.4926	3.9541	3.0695	3.0695	4.5366	2.8137	4.5366	4.3846	2.5615	2.5615
H15	2.7490	2.7490	1.1060	2.1656	3.3202	2.1656	4.0370	4.0370	1.9974	2.7894	4.4820	2.7894	2.4926	2.4926		3.0695	3.9541	3.0695	4.5366	4.5366	2.8137	2.5615	4.3846	2.5615
H16	2.1656	3.3202	2.1656	1.1060	2.7490	2.7490	2.7894	4.4820	2.7894	1.9974	4.0370	4.0370	3.0695	3.9541	3.0695		2.4926	2.4926	2.5615	4.3846	2.5615	2.8137	4.5366	4.5366
H17	2.1656	2.1656	3.3202	2.7490	1.1060	2.7490	2.7894	2.7894	4.4820	4.0370	1.9974	4.0370	3.0695	3.0695	3.9541	2.4926		2.4926	2.5615	2.5615	4.3846	4.5366	2.8137	4.5366
H18	3.3202	2.1656	2.1656	2.7490	2.7490	1.1060	4.4820	2.7894	2.7894	4.0370	4.0370	1.9974	3.9541	3.0695	3.0695	2.4926	2.4926		4.3846	2.5615	2.5615	4.5366	4.5366	2.8137
H19	1.9453	4.0859	4.0859	2.6570	2.6570	4.4688	0.9745	5.1026	5.1026	3.0901	3.0901	5.8852	2.8137	4.5366	4.5366	2.5615	2.5615	4.3846		5.0807	5.0807	3.5827	3.5827	6.2168
H20	4.0859	1.9453	4.0859	4.4688	2.6570	2.6570	5.1026	0.9745	5.1026	5.8852	3.0901	3.0901	4.5366	2.8137	4.5366	4.3846	2.5615	2.5615	5.0807		5.0807	6.2168	3.5827	3.5827
H21	4.0859	4.0859	1.9453	2.6570	4.4688	2.6570	5.1026	5.1026	0.9745	3.0901	5.8852	3.0901	4.5366	4.5366	2.8137	2.5615	4.3846	2.5615	5.0807	5.0807		3.5827	6.2168	3.5827
H22	2.6570	4.4688	2.6570	1.9453	4.0859	4.0859	3.0901	5.8852	3.0901	0.9745	5.1026	5.1026	2.5615	4.3846	2.5615	2.8137	4.5366	4.5366	3.5827	6.2168	3.5827		5.0807	5.0807
H23	2.6570	2.6570	4.4688	4.0859	1.9453	4.0859	3.0901	3.0901	5.8852	5.1026	0.9745	5.1026	2.5615	2.5615	4.3846	4.5366	2.8137	4.5366	3.5827	3.5827	6.2168	5.0807		5.0807
H24	4.4688	2.6570	2.6570	4.0859	4.0859	1.9453	5.8852	3.0901	3.0901	5.1026	5.1026	0.9745	4.3846	2.5615	2.5615	4.5366	4.5366	2.8137	6.2168	3.5827	3.5827	5.0807	5.0807

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.441	C1	C4	O10	113.197
C1	C4	H16	107.953	C1	C5	C2	110.441
C1	C5	O11	113.197	C1	C5	H17	107.953
C1	O7	H19	107.729	C2	C5	O11	113.197
C2	C5	H17	107.953	C2	C6	C3	110.441
C2	C6	O12	113.197	C2	C6	H18	107.953
C2	O8	H20	107.729	C3	C4	O10	113.197
C3	C4	H16	107.953	C3	C6	O12	113.197
C3	C6	H18	107.953	C3	O9	H21	107.729
C4	C1	C5	110.441	C4	C1	O7	113.197
C4	C1	H13	107.953	C4	C3	C6	110.441
C4	C3	O9	113.197	C4	C3	H15	107.953
C4	O10	H22	107.729	C5	C1	O7	113.197
C5	C1	H13	107.953	C5	C2	C6	110.441
C5	C2	O8	113.197	C5	C2	H14	107.953
C5	O11	H23	107.729	C6	C2	O8	113.197
C6	C2	H14	107.953	C6	C3	O9	113.197
C6	C3	H15	107.953	C6	O12	H24	107.729
O7	C1	H13	103.618	O8	C2	H14	103.618
O9	C3	H15	103.618	O10	C4	H16	103.618
O11	C5	H17	103.618	O12	C6	H18	103.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	0.079
3	C	0.079
4	C	0.079
5	C	0.079
6	C	0.079
7	O	-0.582
8	O	-0.582
9	O	-0.582
10	O	-0.582
11	O	-0.582
12	O	-0.582
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	0.386
20	H	0.386
21	H	0.386
22	H	0.386
23	H	0.386
24	H	0.386

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	-82.971	0.000	0.000
y	0.000	-82.971	0.000
z	0.000	0.000	-55.912

Traceless
	x	y	z
x	-13.530	0.000	0.000
y	0.000	-13.530	0.000
z	0.000	0.000	27.059

Polar
3z²-r²	54.119
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	12.839	0.000	0.000
y	0.000	12.840	0.000
z	0.000	0.000	11.606

<r²> (average value of r²) Å²

<r²>	597.600
(<r²>)^1/2	24.446

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)