CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-686.861171
Energy at 298.15K
HF Energy	-686.861171
Nuclear repulsion energy	831.329497

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3797	3605	0.00
2	A_1g	3023	2870	0.00
3	A_1g	1468	1393	0.00
4	A_1g	1358	1289	0.00
5	A_1g	1234	1172	0.00
6	A_1g	1019	968	0.00
7	A_1g	452	429	0.00
8	A_1g	125	119	0.00
9	A_1g	108i	103i	0.00
10	A_1u	1348	1279	0.00
11	A_1u	1039	986	0.00
12	A_1u	308	293	0.06
13	A_1u	118i	112i	0.00
14	A_2g	1170	1111	0.00
15	A_2g	642	610	0.00
16	A_2u	3796	3603	84.14
17	A_2u	3053	2898	197.31
18	A_2u	1465	1390	27.68
19	A_2u	1305	1239	0.19
20	A_2u	1161	1102	24.16
21	A_2u	582	553	0.42
22	A_2u	227	216	24.86
23	E_g	3796	3603	0.00
23	E_g	3796	3603	0.00
24	E_g	3031	2877	0.00
24	E_g	3031	2877	0.00
25	E_g	1443	1370	0.00
25	E_g	1443	1370	0.00
26	E_g	1405	1334	0.00
26	E_g	1405	1334	0.00
27	E_g	1222	1160	0.00
27	E_g	1222	1160	0.00
28	E_g	1171	1111	0.00
28	E_g	1171	1111	0.00
29	E_g	1039	986	0.00
29	E_g	1039	986	0.00
30	E_g	411	390	0.00
30	E_g	411	390	0.00
31	E_g	368	349	0.00
31	E_g	368	349	0.00
32	E_g	279	265	0.00
32	E_g	279	265	0.00
33	E_g	80i	76i	0.00
33	E_g	81i	77i	0.00
34	E_u	3796	3604	21.33
34	E_u	3796	3604	21.30
35	E_u	3018	2865	0.68
35	E_u	3018	2865	0.73
36	E_u	1445	1372	139.43
36	E_u	1445	1372	139.12
37	E_u	1377	1308	53.18
37	E_u	1377	1308	53.25
38	E_u	1209	1148	216.73
38	E_u	1209	1148	216.29
39	E_u	1178	1118	23.12
39	E_u	1178	1118	23.26
40	E_u	1010	958	243.42
40	E_u	1010	958	243.25
41	E_u	631	599	4.36
41	E_u	631	599	4.35
42	E_u	308	292	83.49
42	E_u	308	292	83.24
43	E_u	124	118	277.97
43	E_u	124	117	277.78
44	E_u	69	66	32.38
44	E_u	69	66	32.78

Unscaled Zero Point Vibrational Energy (zpe) 42422.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 40271.5 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 B1B95/6-31G*

A	B	C
0.03304	0.03304	0.01726

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

Geometric Data calculated at B1B95/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.256	0.725	0.249
C2	0.000	-1.450	0.249
C3	1.256	0.725	0.249
C4	0.000	1.450	-0.249
C5	-1.256	-0.725	-0.249
C6	1.256	-0.725	-0.249
O7	-2.440	1.408	-0.052
O8	0.000	-2.817	-0.052
O9	2.440	1.408	-0.052
O10	0.000	2.817	0.052
O11	-2.440	-1.408	0.052
O12	2.440	-1.408	0.052
H13	-1.224	0.707	1.349
H14	0.000	-1.413	1.349
H15	1.224	0.707	1.349
H16	0.000	1.413	-1.349
H17	-1.224	-0.707	-1.349
H18	1.224	-0.707	-1.349
H19	-2.527	1.459	-1.012
H20	0.000	-2.918	-1.012
H21	2.527	1.459	-1.012
H22	0.000	2.918	1.012
H23	-2.527	-1.459	1.012
H24	2.527	-1.459	1.012

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		2.5119	2.5119	1.5336	1.5336	2.9431	1.3994	3.7702	3.7702	2.4479	2.4479	4.2718	1.1004	2.7129	2.7129	2.1463	2.1463	3.2795	1.9352	4.0544	4.0544	2.6394	2.6394	4.4339
C2	2.5119		2.5119	2.9431	1.5336	1.5336	3.7702	1.3994	3.7702	4.2718	2.4479	2.4479	2.7129	1.1004	2.7129	3.2795	2.1463	2.1463	4.0544	1.9352	4.0544	4.4339	2.6394	2.6394
C3	2.5119	2.5119		1.5336	2.9431	1.5336	3.7702	3.7702	1.3994	2.4479	4.2718	2.4479	2.7129	2.7129	1.1004	2.1463	3.2795	2.1463	4.0544	4.0544	1.9352	2.6394	4.4339	2.6394
C4	1.5336	2.9431	1.5336		2.5119	2.5119	2.4479	4.2718	2.4479	1.3994	3.7702	3.7702	2.1463	3.2795	2.1463	1.1004	2.7129	2.7129	2.6394	4.4339	2.6394	1.9352	4.0544	4.0544
C5	1.5336	1.5336	2.9431	2.5119		2.5119	2.4479	2.4479	4.2718	3.7702	1.3994	3.7702	2.1463	2.1463	3.2795	2.7129	1.1004	2.7129	2.6394	2.6394	4.4339	4.0544	1.9352	4.0544
C6	2.9431	1.5336	1.5336	2.5119	2.5119		4.2718	2.4479	2.4479	3.7702	3.7702	1.3994	3.2795	2.1463	2.1463	2.7129	2.7129	1.1004	4.4339	2.6394	2.6394	4.0544	4.0544	1.9352
O7	1.3994	3.7702	3.7702	2.4479	2.4479	4.2718		4.8791	4.8791	2.8188	2.8188	5.6348	1.9830	3.9844	3.9844	2.7632	2.7632	4.4248	0.9661	5.0585	5.0585	3.0595	3.0595	5.8323
O8	3.7702	1.3994	3.7702	4.2718	2.4479	2.4479	4.8791		4.8791	5.6348	2.8188	2.8188	3.9844	1.9830	3.9844	4.4248	2.7632	2.7632	5.0585	0.9661	5.0585	5.8323	3.0595	3.0595
O9	3.7702	3.7702	1.3994	2.4479	4.2718	2.4479	4.8791	4.8791		2.8188	5.6348	2.8188	3.9844	3.9844	1.9830	2.7632	4.4248	2.7632	5.0585	5.0585	0.9661	3.0595	5.8323	3.0595
O10	2.4479	4.2718	2.4479	1.3994	3.7702	3.7702	2.8188	5.6348	2.8188		4.8791	4.8791	2.7632	4.4248	2.7632	1.9830	3.9844	3.9844	3.0595	5.8323	3.0595	0.9661	5.0585	5.0585
O11	2.4479	2.4479	4.2718	3.7702	1.3994	3.7702	2.8188	2.8188	5.6348	4.8791		4.8791	2.7632	2.7632	4.4248	3.9844	1.9830	3.9844	3.0595	3.0595	5.8323	5.0585	0.9661	5.0585
O12	4.2718	2.4479	2.4479	3.7702	3.7702	1.3994	5.6348	2.8188	2.8188	4.8791	4.8791		4.4248	2.7632	2.7632	3.9844	3.9844	1.9830	5.8323	3.0595	3.0595	5.0585	5.0585	0.9661
H13	1.1004	2.7129	2.7129	2.1463	2.1463	3.2795	1.9830	3.9844	3.9844	2.7632	2.7632	4.4248		2.4479	2.4479	3.0461	3.0461	3.9078	2.8000	4.4955	4.4955	2.5494	2.5494	4.3439
H14	2.7129	1.1004	2.7129	3.2795	2.1463	2.1463	3.9844	1.9830	3.9844	4.4248	2.7632	2.7632	2.4479		2.4479	3.9078	3.0461	3.0461	4.4955	2.8000	4.4955	4.3439	2.5494	2.5494
H15	2.7129	2.7129	1.1004	2.1463	3.2795	2.1463	3.9844	3.9844	1.9830	2.7632	4.4248	2.7632	2.4479	2.4479		3.0461	3.9078	3.0461	4.4955	4.4955	2.8000	2.5494	4.3439	2.5494
H16	2.1463	3.2795	2.1463	1.1004	2.7129	2.7129	2.7632	4.4248	2.7632	1.9830	3.9844	3.9844	3.0461	3.9078	3.0461		2.4479	2.4479	2.5494	4.3439	2.5494	2.8000	4.4955	4.4955
H17	2.1463	2.1463	3.2795	2.7129	1.1004	2.7129	2.7632	2.7632	4.4248	3.9844	1.9830	3.9844	3.0461	3.0461	3.9078	2.4479		2.4479	2.5494	2.5494	4.3439	4.4955	2.8000	4.4955
H18	3.2795	2.1463	2.1463	2.7129	2.7129	1.1004	4.4248	2.7632	2.7632	3.9844	3.9844	1.9830	3.9078	3.0461	3.0461	2.4479	2.4479		4.3439	2.5494	2.5494	4.4955	4.4955	2.8000
H19	1.9352	4.0544	4.0544	2.6394	2.6394	4.4339	0.9661	5.0585	5.0585	3.0595	3.0595	5.8323	2.8000	4.4955	4.4955	2.5494	2.5494	4.3439		5.0533	5.0533	3.5513	3.5513	6.1764
H20	4.0544	1.9352	4.0544	4.4339	2.6394	2.6394	5.0585	0.9661	5.0585	5.8323	3.0595	3.0595	4.4955	2.8000	4.4955	4.3439	2.5494	2.5494	5.0533		5.0533	6.1764	3.5513	3.5513
H21	4.0544	4.0544	1.9352	2.6394	4.4339	2.6394	5.0585	5.0585	0.9661	3.0595	5.8323	3.0595	4.4955	4.4955	2.8000	2.5494	4.3439	2.5494	5.0533	5.0533		3.5513	6.1764	3.5513
H22	2.6394	4.4339	2.6394	1.9352	4.0544	4.0544	3.0595	5.8323	3.0595	0.9661	5.0585	5.0585	2.5494	4.3439	2.5494	2.8000	4.4955	4.4955	3.5513	6.1764	3.5513		5.0533	5.0533
H23	2.6394	2.6394	4.4339	4.0544	1.9352	4.0544	3.0595	3.0595	5.8323	5.0585	0.9661	5.0585	2.5494	2.5494	4.3439	4.4955	2.8000	4.4955	3.5513	3.5513	6.1764	5.0533		5.0533
H24	4.4339	2.6394	2.6394	4.0544	4.0544	1.9352	5.8323	3.0595	3.0595	5.0585	5.0585	0.9661	4.3439	2.5494	2.5494	4.4955	4.4955	2.8000	6.1764	3.5513	3.5513	5.0533	5.0533

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.957	C1	C4	O10	113.067
C1	C4	H16	108.010	C1	C5	C2	109.957
C1	C5	O11	113.067	C1	C5	H17	108.010
C1	O7	H19	108.396	C2	C5	O11	113.067
C2	C5	H17	108.010	C2	C6	C3	109.957
C2	C6	O12	113.067	C2	C6	H18	108.010
C2	O8	H20	108.396	C3	C4	O10	113.067
C3	C4	H16	108.010	C3	C6	O12	113.067
C3	C6	H18	108.010	C3	O9	H21	108.396
C4	C1	C5	109.957	C4	C1	O7	113.067
C4	C1	H13	108.010	C4	C3	C6	109.957
C4	C3	O9	113.067	C4	C3	H15	108.010
C4	O10	H22	108.396	C5	C1	O7	113.067
C5	C1	H13	108.010	C5	C2	C6	109.957
C5	C2	O8	113.067	C5	C2	H14	108.010
C5	O11	H23	108.396	C6	C2	O8	113.067
C6	C2	H14	108.010	C6	C3	O9	113.067
C6	C3	H15	108.010	C6	O12	H24	108.396
O7	C1	H13	104.344	O8	C2	H14	104.344
O9	C3	H15	104.344	O10	C4	H16	104.344
O11	C5	H17	104.344	O12	C6	H18	104.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	0.066
3	C	0.066
4	C	0.066
5	C	0.066
6	C	0.066
7	O	-0.608
8	O	-0.608
9	O	-0.608
10	O	-0.608
11	O	-0.608
12	O	-0.608
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136
18	H	0.136
19	H	0.405
20	H	0.405
21	H	0.405
22	H	0.405
23	H	0.405
24	H	0.405

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	-82.757	0.000	0.000
y	0.000	-82.757	0.000
z	0.000	0.000	-55.669

Traceless
	x	y	z
x	-13.544	0.000	0.000
y	0.000	-13.544	0.000
z	0.000	0.000	27.087

Polar
3z²-r²	54.175
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	12.064	0.000	0.000
y	0.000	12.061	0.001
z	0.000	0.001	11.233

<r²> (average value of r²) Å²

<r²>	585.142
(<r²>)^1/2	24.190

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)