CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-686.864988
Energy at 298.15K	-686.850511
HF Energy	-687.200670
Nuclear repulsion energy	826.019576

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3805	3672	0.00
2	A_1g	2979	2875	0.00
3	A_1g	1440	1390	0.00
4	A_1g	1347	1300	0.00
5	A_1g	1179	1137	0.00
6	A_1g	1007	972	0.00
7	A_1g	441	426	0.00
8	A_1g	117	113	0.00
9	A_1u	1323	1277	0.00
10	A_1u	1013	977	0.00
11	A_1u	311	300	0.00
12	A_1u	80i	77i	0.00
13	A_2g	1169	1128	0.00
14	A_2g	637	615	0.00
15	A_2g	52i	51i	0.00
16	A_2u	3803	3670	74.52
17	A_2u	3011	2906	177.34
18	A_2u	1445	1394	16.80
19	A_2u	1279	1234	0.27
20	A_2u	1129	1090	28.58
21	A_2u	571	551	0.20
22	A_2u	232	224	19.52
23	E_g	3803	3670	0.00
23	E_g	3803	3670	0.00
24	E_g	2985	2880	0.00
24	E_g	2985	2880	0.00
25	E_g	1426	1376	0.00
25	E_g	1426	1376	0.00
26	E_g	1377	1329	0.00
26	E_g	1377	1329	0.00
27	E_g	1208	1166	0.00
27	E_g	1208	1166	0.00
28	E_g	1136	1097	0.00
28	E_g	1136	1097	0.00
29	E_g	1008	972	0.00
29	E_g	1008	972	0.00
30	E_g	407	393	0.00
30	E_g	407	393	0.00
31	E_g	375	362	0.00
31	E_g	375	362	0.00
32	E_g	283	273	0.00
32	E_g	283	273	0.00
33	E_g	36	35	0.00
33	E_g	36	35	0.00
34	E_u	3803	3670	23.57
34	E_u	3803	3670	23.57
35	E_u	2971	2867	1.05
35	E_u	2971	2867	1.06
36	E_u	1422	1372	128.45
36	E_u	1422	1372	128.46
37	E_u	1365	1318	45.58
37	E_u	1365	1318	45.59
38	E_u	1195	1153	111.42
38	E_u	1195	1153	111.43
39	E_u	1139	1100	85.34
39	E_u	1139	1100	85.35
40	E_u	987	953	230.19
40	E_u	987	953	230.15
41	E_u	628	606	4.97
41	E_u	628	606	4.98
42	E_u	306	296	59.63
42	E_u	306	296	59.62
43	E_u	141	136	253.38
43	E_u	140	136	253.36
44	E_u	66	64	17.30
44	E_u	66	64	17.31

Unscaled Zero Point Vibrational Energy (zpe) 42120.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40646.0 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(2df,p)

A	B	C
0.03258	0.03258	0.01703

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

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	-2.455	1.417	-0.087
O8	0.000	-2.834	-0.087
O9	2.455	1.417	-0.087
O10	0.000	2.834	0.087
O11	-2.455	-1.417	0.087
O12	2.455	-1.417	0.087
H13	-1.258	0.727	1.345
H14	0.000	-1.453	1.345
H15	1.258	0.727	1.345
H16	0.000	1.453	-1.345
H17	-1.258	-0.727	-1.345
H18	1.258	-0.727	-1.345
H19	-2.528	1.459	-1.047
H20	0.000	-2.919	-1.047
H21	2.528	1.459	-1.047
H22	0.000	2.919	1.047
H23	-2.528	-1.459	1.047
H24	2.528	-1.459	1.047

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		2.5370	2.5370	1.5435	1.5435	2.9696	1.4089	3.7999	3.7999	2.4599	2.4599	4.3018	1.1021	2.7568	2.7568	2.1570	2.1570	3.3223	1.9444	4.0751	4.0751	2.6526	2.6526	4.4567
C2	2.5370		2.5370	2.9696	1.5435	1.5435	3.7999	1.4089	3.7999	4.3018	2.4599	2.4599	2.7568	1.1021	2.7568	3.3223	2.1570	2.1570	4.0751	1.9444	4.0751	4.4567	2.6526	2.6526
C3	2.5370	2.5370		1.5435	2.9696	1.5435	3.7999	3.7999	1.4089	2.4599	4.3018	2.4599	2.7568	2.7568	1.1021	2.1570	3.3223	2.1570	4.0751	4.0751	1.9444	2.6526	4.4567	2.6526
C4	1.5435	2.9696	1.5435		2.5370	2.5370	2.4599	4.3018	2.4599	1.4089	3.7999	3.7999	2.1570	3.3223	2.1570	1.1021	2.7568	2.7568	2.6526	4.4567	2.6526	1.9444	4.0751	4.0751
C5	1.5435	1.5435	2.9696	2.5370		2.5370	2.4599	2.4599	4.3018	3.7999	1.4089	3.7999	2.1570	2.1570	3.3223	2.7568	1.1021	2.7568	2.6526	2.6526	4.4567	4.0751	1.9444	4.0751
C6	2.9696	1.5435	1.5435	2.5370	2.5370		4.3018	2.4599	2.4599	3.7999	3.7999	1.4089	3.3223	2.1570	2.1570	2.7568	2.7568	1.1021	4.4567	2.6526	2.6526	4.0751	4.0751	1.9444
O7	1.4089	3.7999	3.7999	2.4599	2.4599	4.3018		4.9090	4.9090	2.8396	2.8396	5.6711	1.9901	4.0393	4.0393	2.7583	2.7583	4.4680	0.9636	5.0741	5.0741	3.0932	3.0932	5.8640
O8	3.7999	1.4089	3.7999	4.3018	2.4599	2.4599	4.9090		4.9090	5.6711	2.8396	2.8396	4.0392	1.9901	4.0392	4.4680	2.7583	2.7583	5.0741	0.9636	5.0741	5.8640	3.0932	3.0932
O9	3.7999	3.7999	1.4089	2.4599	4.3018	2.4599	4.9090	4.9090		2.8396	5.6711	2.8396	4.0393	4.0393	1.9901	2.7583	4.4680	2.7583	5.0741	5.0741	0.9636	3.0932	5.8640	3.0932
O10	2.4599	4.3018	2.4599	1.4089	3.7999	3.7999	2.8396	5.6711	2.8396		4.9090	4.9090	2.7583	4.4680	2.7583	1.9901	4.0392	4.0392	3.0932	5.8640	3.0932	0.9636	5.0741	5.0741
O11	2.4599	2.4599	4.3018	3.7999	1.4089	3.7999	2.8396	2.8396	5.6711	4.9090		4.9090	2.7583	2.7583	4.4680	4.0393	1.9901	4.0393	3.0932	3.0932	5.8640	5.0741	0.9636	5.0741
O12	4.3018	2.4599	2.4599	3.7999	3.7999	1.4089	5.6711	2.8396	2.8396	4.9090	4.9090		4.4680	2.7583	2.7583	4.0393	4.0393	1.9901	5.8640	3.0932	3.0932	5.0741	5.0741	0.9636
H13	1.1021	2.7568	2.7568	2.1570	2.1570	3.3223	1.9901	4.0392	4.0393	2.7583	2.7583	4.4680		2.5168	2.5168	3.0581	3.0581	3.9606	2.8061	4.5385	4.5385	2.5454	2.5454	4.3821
H14	2.7568	1.1021	2.7568	3.3223	2.1570	2.1570	4.0393	1.9901	4.0393	4.4680	2.7583	2.7583	2.5168		2.5168	3.9606	3.0581	3.0581	4.5385	2.8061	4.5385	4.3821	2.5454	2.5454
H15	2.7568	2.7568	1.1021	2.1570	3.3223	2.1570	4.0393	4.0392	1.9901	2.7583	4.4680	2.7583	2.5168	2.5168		3.0581	3.9606	3.0581	4.5385	4.5385	2.8061	2.5454	4.3821	2.5454
H16	2.1570	3.3223	2.1570	1.1021	2.7568	2.7568	2.7583	4.4680	2.7583	1.9901	4.0393	4.0393	3.0581	3.9606	3.0581		2.5168	2.5168	2.5454	4.3821	2.5454	2.8061	4.5385	4.5385
H17	2.1570	2.1570	3.3223	2.7568	1.1021	2.7568	2.7583	2.7583	4.4680	4.0392	1.9901	4.0393	3.0581	3.0581	3.9606	2.5168		2.5168	2.5454	2.5454	4.3821	4.5385	2.8061	4.5385
H18	3.3223	2.1570	2.1570	2.7568	2.7568	1.1021	4.4680	2.7583	2.7583	4.0392	4.0393	1.9901	3.9606	3.0581	3.0581	2.5168	2.5168		4.3821	2.5454	2.5454	4.5385	4.5385	2.8061
H19	1.9444	4.0751	4.0751	2.6526	2.6526	4.4567	0.9636	5.0741	5.0741	3.0932	3.0932	5.8640	2.8061	4.5385	4.5385	2.5454	2.5454	4.3821		5.0557	5.0557	3.5927	3.5927	6.2022
H20	4.0751	1.9444	4.0751	4.4567	2.6526	2.6526	5.0741	0.9636	5.0741	5.8640	3.0932	3.0932	4.5385	2.8061	4.5385	4.3821	2.5454	2.5454	5.0557		5.0557	6.2022	3.5927	3.5927
H21	4.0751	4.0751	1.9444	2.6526	4.4567	2.6526	5.0741	5.0741	0.9636	3.0932	5.8640	3.0932	4.5385	4.5385	2.8061	2.5454	4.3821	2.5454	5.0557	5.0557		3.5927	6.2022	3.5927
H22	2.6526	4.4567	2.6526	1.9444	4.0751	4.0751	3.0932	5.8640	3.0932	0.9636	5.0741	5.0741	2.5454	4.3821	2.5454	2.8061	4.5385	4.5385	3.5927	6.2022	3.5927		5.0557	5.0557
H23	2.6526	2.6526	4.4567	4.0751	1.9444	4.0751	3.0932	3.0932	5.8640	5.0741	0.9636	5.0741	2.5454	2.5454	4.3821	4.5385	2.8061	4.5385	3.5927	3.5927	6.2022	5.0557		5.0557
H24	4.4567	2.6526	2.6526	4.0751	4.0751	1.9444	5.8640	3.0932	3.0932	5.0741	5.0741	0.9636	4.3821	2.5454	2.5454	4.5385	4.5385	2.8061	6.2022	3.5927	3.5927	5.0557	5.0557

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.809	C1	C4	O10	112.834
C1	C4	H16	107.846	C1	C5	C2	110.809
C1	C5	O11	112.834	C1	C5	H17	107.846
C1	O7	H19	109.177	C2	C5	O11	112.834
C2	C5	H17	107.846	C2	C6	C3	110.809
C2	C6	O12	112.834	C2	C6	H18	107.846
C2	O8	H20	109.177	C3	C4	O10	112.834
C3	C4	H16	107.846	C3	C6	O12	112.834
C3	C6	H18	107.846	C3	O9	H21	109.177
C4	C1	C5	110.809	C4	C1	O7	112.834
C4	C1	H13	107.846	C4	C3	C6	110.809
C4	C3	O9	112.834	C4	C3	H15	107.846
C4	O10	H22	109.177	C5	C1	O7	112.834
C5	C1	H13	107.846	C5	C2	C6	110.809
C5	C2	O8	112.834	C5	C2	H14	107.846
C5	O11	H23	109.177	C6	C2	O8	112.834
C6	C2	H14	107.846	C6	C3	O9	112.834
C6	C3	H15	107.846	C6	O12	H24	109.177
O7	C1	H13	104.217	O8	C2	H14	104.217
O9	C3	H15	104.217	O10	C4	H16	104.217
O11	C5	H17	104.217	O12	C6	H18	104.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	0.062
4	C	0.062
5	C	0.062
6	C	0.062
7	O	-0.416
8	O	-0.416
9	O	-0.416
10	O	-0.416
11	O	-0.416
12	O	-0.416
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.072
19	H	0.282
20	H	0.282
21	H	0.282
22	H	0.282
23	H	0.282
24	H	0.282

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	592.433
(<r²>)^1/2	24.340

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)