CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-687.350917
Energy at 298.15K	-687.366156
HF Energy	-687.350917
Nuclear repulsion energy	825.256747

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3817	3690	0.00
2	A_1g	2987	2888	0.00
3	A_1g	1449	1401	0.00
4	A_1g	1348	1304	0.00
5	A_1g	1170	1131	0.00
6	A_1g	1007	974	0.00
7	A_1g	439	424	0.00
8	A_1g	117	114	0.00
9	A_1u	1333	1288	0.00
10	A_1u	1006	973	0.00
11	A_1u	325	314	0.00
12	A_1u	70	68	0.00
13	A_2g	1179	1140	0.00
14	A_2g	639	617	0.00
15	A_2g	111	107	0.00
16	A_2u	3815	3689	99.83
17	A_2u	3018	2918	182.94
18	A_2u	1452	1404	23.64
19	A_2u	1277	1235	2.99
20	A_2u	1128	1090	29.20
21	A_2u	571	552	0.34
22	A_2u	232	224	23.55
23	E_g	3815	3689	0.00
23	E_g	3815	3689	0.00
24	E_g	2992	2892	0.00
24	E_g	2992	2892	0.00
25	E_g	1432	1385	0.00
25	E_g	1432	1385	0.00
26	E_g	1384	1338	0.00
26	E_g	1384	1338	0.00
27	E_g	1212	1172	0.00
27	E_g	1212	1172	0.00
28	E_g	1132	1095	0.00
28	E_g	1132	1095	0.00
29	E_g	1001	968	0.00
29	E_g	1001	968	0.00
30	E_g	410	396	0.00
30	E_g	410	396	0.00
31	E_g	372	360	0.00
31	E_g	372	360	0.00
32	E_g	296	286	0.00
32	E_g	296	286	0.00
33	E_g	106	102	0.00
33	E_g	106	102	0.00
34	E_u	3816	3689	26.61
34	E_u	3816	3689	26.61
35	E_u	2978	2880	1.26
35	E_u	2978	2880	1.26
36	E_u	1428	1380	115.02
36	E_u	1428	1380	115.01
37	E_u	1369	1323	42.03
37	E_u	1369	1323	42.03
38	E_u	1203	1163	134.86
38	E_u	1203	1163	134.85
39	E_u	1130	1093	83.97
39	E_u	1130	1093	83.99
40	E_u	984	951	249.76
40	E_u	984	951	249.71
41	E_u	630	609	9.19
41	E_u	630	609	9.20
42	E_u	313	302	99.37
42	E_u	313	302	99.35
43	E_u	181	175	262.46
43	E_u	181	175	262.49
44	E_u	69	67	6.61
44	E_u	69	67	6.61

Unscaled Zero Point Vibrational Energy (zpe) 42496.8 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 41085.9 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 B3LYP/6-311G**

A	B	C
0.03251	0.03251	0.01699

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	0.732	0.243
C2	0.000	-1.465	0.243
C3	1.268	0.732	0.243
C4	0.000	1.465	-0.243
C5	-1.268	-0.732	-0.243
C6	1.268	-0.732	-0.243
O7	-2.458	1.419	-0.085
O8	0.000	-2.838	-0.085
O9	2.458	1.419	-0.085
O10	0.000	2.838	0.085
O11	-2.458	-1.419	0.085
O12	2.458	-1.419	0.085
H13	-1.258	0.726	1.343
H14	0.000	-1.453	1.343
H15	1.258	0.726	1.343
H16	0.000	1.453	-1.343
H17	-1.258	-0.726	-1.343
H18	1.258	-0.726	-1.343
H19	-2.535	1.464	-1.044
H20	0.000	-2.927	-1.044
H21	2.535	1.464	-1.044
H22	0.000	2.927	1.044
H23	-2.535	-1.464	1.044
H24	2.535	-1.464	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		2.5368	2.5368	1.5434	1.5434	2.9694	1.4121	3.8032	3.8032	2.4634	2.4634	4.3056	1.0997	2.7555	2.7555	2.1553	2.1553	3.3210	1.9484	4.0814	4.0814	2.6583	2.6583	4.4641
C2	2.5368		2.5368	2.9694	1.5434	1.5434	3.8032	1.4121	3.8032	4.3056	2.4634	2.4634	2.7555	1.0997	2.7555	3.3210	2.1553	2.1553	4.0814	1.9484	4.0814	4.4641	2.6583	2.6583
C3	2.5368	2.5368		1.5434	2.9694	1.5434	3.8032	3.8032	1.4121	2.4634	4.3056	2.4634	2.7555	2.7555	1.0997	2.1553	3.3210	2.1553	4.0814	4.0814	1.9484	2.6583	4.4641	2.6583
C4	1.5434	2.9694	1.5434		2.5368	2.5368	2.4634	4.3056	2.4634	1.4121	3.8032	3.8032	2.1553	3.3210	2.1553	1.0997	2.7555	2.7555	2.6583	4.4641	2.6583	1.9484	4.0814	4.0814
C5	1.5434	1.5434	2.9694	2.5368		2.5368	2.4634	2.4634	4.3056	3.8032	1.4121	3.8032	2.1553	2.1553	3.3210	2.7555	1.0997	2.7555	2.6583	2.6583	4.4641	4.0814	1.9484	4.0814
C6	2.9694	1.5434	1.5434	2.5368	2.5368		4.3056	2.4634	2.4634	3.8032	3.8032	1.4121	3.3210	2.1553	2.1553	2.7555	2.7555	1.0997	4.4641	2.6583	2.6583	4.0814	4.0814	1.9484
O7	1.4121	3.8032	3.8032	2.4634	2.4634	4.3056		4.9157	4.9157	2.8431	2.8431	5.6787	1.9893	4.0407	4.0407	2.7615	2.7615	4.4717	0.9633	5.0843	5.0843	3.0966	3.0966	5.8746
O8	3.8032	1.4121	3.8032	4.3056	2.4634	2.4634	4.9157		4.9157	5.6787	2.8431	2.8431	4.0407	1.9893	4.0407	4.4717	2.7615	2.7615	5.0843	0.9633	5.0843	5.8746	3.0966	3.0966
O9	3.8032	3.8032	1.4121	2.4634	4.3056	2.4634	4.9157	4.9157		2.8431	5.6787	2.8431	4.0407	4.0407	1.9893	2.7615	4.4717	2.7615	5.0843	5.0843	0.9633	3.0966	5.8746	3.0966
O10	2.4634	4.3056	2.4634	1.4121	3.8032	3.8032	2.8431	5.6787	2.8431		4.9157	4.9157	2.7615	4.4717	2.7615	1.9893	4.0407	4.0407	3.0966	5.8746	3.0966	0.9633	5.0843	5.0843
O11	2.4634	2.4634	4.3056	3.8032	1.4121	3.8032	2.8431	2.8431	5.6787	4.9157		4.9157	2.7615	2.7615	4.4717	4.0407	1.9893	4.0407	3.0966	3.0966	5.8746	5.0843	0.9633	5.0843
O12	4.3056	2.4634	2.4634	3.8032	3.8032	1.4121	5.6787	2.8431	2.8431	4.9157	4.9157		4.4717	2.7615	2.7615	4.0407	4.0407	1.9893	5.8746	3.0966	3.0966	5.0843	5.0843	0.9633
H13	1.0997	2.7555	2.7555	2.1553	2.1553	3.3210	1.9893	4.0407	4.0407	2.7615	2.7615	4.4717		2.5164	2.5164	3.0540	3.0540	3.9572	2.8056	4.5420	4.5420	2.5526	2.5526	4.3902
H14	2.7555	1.0997	2.7555	3.3210	2.1553	2.1553	4.0407	1.9893	4.0407	4.4717	2.7615	2.7615	2.5164		2.5164	3.9572	3.0540	3.0540	4.5420	2.8056	4.5420	4.3902	2.5526	2.5526
H15	2.7555	2.7555	1.0997	2.1553	3.3210	2.1553	4.0407	4.0407	1.9893	2.7615	4.4717	2.7615	2.5164	2.5164		3.0540	3.9572	3.0540	4.5420	4.5420	2.8056	2.5526	4.3902	2.5526
H16	2.1553	3.3210	2.1553	1.0997	2.7555	2.7555	2.7615	4.4717	2.7615	1.9893	4.0407	4.0407	3.0540	3.9572	3.0540		2.5164	2.5164	2.5526	4.3902	2.5526	2.8056	4.5420	4.5420
H17	2.1553	2.1553	3.3210	2.7555	1.0997	2.7555	2.7615	2.7615	4.4717	4.0407	1.9893	4.0407	3.0540	3.0540	3.9572	2.5164		2.5164	2.5526	2.5526	4.3902	4.5420	2.8056	4.5420
H18	3.3210	2.1553	2.1553	2.7555	2.7555	1.0997	4.4717	2.7615	2.7615	4.0407	4.0407	1.9893	3.9572	3.0540	3.0540	2.5164	2.5164		4.3902	2.5526	2.5526	4.5420	4.5420	2.8056
H19	1.9484	4.0814	4.0814	2.6583	2.6583	4.4641	0.9633	5.0843	5.0843	3.0966	3.0966	5.8746	2.8056	4.5420	4.5420	2.5526	2.5526	4.3902		5.0699	5.0699	3.5954	3.5954	6.2154
H20	4.0814	1.9484	4.0814	4.4641	2.6583	2.6583	5.0843	0.9633	5.0843	5.8746	3.0966	3.0966	4.5420	2.8056	4.5420	4.3902	2.5526	2.5526	5.0699		5.0699	6.2154	3.5954	3.5954
H21	4.0814	4.0814	1.9484	2.6583	4.4641	2.6583	5.0843	5.0843	0.9633	3.0966	5.8746	3.0966	4.5420	4.5420	2.8056	2.5526	4.3902	2.5526	5.0699	5.0699		3.5954	6.2154	3.5954
H22	2.6583	4.4641	2.6583	1.9484	4.0814	4.0814	3.0966	5.8746	3.0966	0.9633	5.0843	5.0843	2.5526	4.3902	2.5526	2.8056	4.5420	4.5420	3.5954	6.2154	3.5954		5.0699	5.0699
H23	2.6583	2.6583	4.4641	4.0814	1.9484	4.0814	3.0966	3.0966	5.8746	5.0843	0.9633	5.0843	2.5526	2.5526	4.3902	4.5420	2.8056	4.5420	3.5954	3.5954	6.2154	5.0699		5.0699
H24	4.4641	2.6583	2.6583	4.0814	4.0814	1.9484	5.8746	3.0966	3.0966	5.0843	5.0843	0.9633	4.3902	2.5526	2.5526	4.5420	4.5420	2.8056	6.2154	3.5954	3.5954	5.0699	5.0699

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.531	C1	C4	O10	112.841
C1	C4	H16	108.083	C1	C5	C2	110.531
C1	C5	O11	112.841	C1	C5	H17	108.083
C1	O7	H19	108.741	C2	C5	O11	112.841
C2	C5	H17	108.083	C2	C6	C3	110.531
C2	C6	O12	112.841	C2	C6	H18	108.083
C2	O8	H20	108.741	C3	C4	O10	112.841
C3	C4	H16	108.083	C3	C6	O12	112.841
C3	C6	H18	108.083	C3	O9	H21	108.741
C4	C1	C5	110.531	C4	C1	O7	112.841
C4	C1	H13	108.083	C4	C3	C6	110.531
C4	C3	O9	112.841	C4	C3	H15	108.083
C4	O10	H22	108.741	C5	C1	O7	112.841
C5	C1	H13	108.083	C5	C2	C6	110.531
C5	C2	O8	112.841	C5	C2	H14	108.083
C5	O11	H23	108.741	C6	C2	O8	112.841
C6	C2	H14	108.083	C6	C3	O9	112.841
C6	C3	H15	108.083	C6	O12	H24	108.741
O7	C1	H13	104.048	O8	C2	H14	104.048
O9	C3	H15	104.048	O10	C4	H16	104.048
O11	C5	H17	104.048	O12	C6	H18	104.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.046
2	C	0.046
3	C	0.046
4	C	0.046
5	C	0.046
6	C	0.046
7	O	-0.360
8	O	-0.360
9	O	-0.360
10	O	-0.360
11	O	-0.360
12	O	-0.360
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.227
20	H	0.227
21	H	0.227
22	H	0.227
23	H	0.227
24	H	0.227

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	-84.667	0.000	0.000
y	0.000	-84.667	0.000
z	0.000	0.000	-56.388

Traceless
	x	y	z
x	-14.139	0.000	0.000
y	0.000	-14.139	0.000
z	0.000	0.000	28.279

Polar
3z²-r²	56.557
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	13.052	0.000	0.000
y	0.000	13.052	-0.000
z	0.000	-0.000	11.979

<r²> (average value of r²) Å²

<r²>	594.754
(<r²>)^1/2	24.388

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)