CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-687.160634
Energy at 298.15K	-687.175894
HF Energy	-687.160634
Nuclear repulsion energy	824.950274

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3802	3653	0.00
2	A_1g	2995	2877	0.00
3	A_1g	1451	1394	0.00
4	A_1g	1347	1294	0.00
5	A_1g	1185	1138	0.00
6	A_1g	1012	972	0.00
7	A_1g	442	425	0.00
8	A_1g	122	118	0.00
9	A_1u	1341	1288	0.00
10	A_1u	1013	973	0.00
11	A_1u	324	311	0.00
12	A_1u	84	80	0.00
13	A_2g	1182	1136	0.00
14	A_2g	645	620	0.00
15	A_2g	91	87	0.00
16	A_2u	3800	3651	64.99
17	A_2u	3024	2905	191.78
18	A_2u	1450	1394	24.16
19	A_2u	1286	1235	0.50
20	A_2u	1134	1089	28.12
21	A_2u	574	552	0.27
22	A_2u	235	226	22.64
23	E_g	3800	3651	0.00
23	E_g	3800	3651	0.00
24	E_g	2998	2881	0.00
24	E_g	2998	2881	0.00
25	E_g	1433	1376	0.00
25	E_g	1433	1376	0.00
26	E_g	1392	1338	0.00
26	E_g	1392	1338	0.00
27	E_g	1215	1167	0.00
27	E_g	1215	1167	0.00
28	E_g	1140	1096	0.00
28	E_g	1140	1096	0.00
29	E_g	1011	971	0.00
29	E_g	1011	971	0.00
30	E_g	416	400	0.00
30	E_g	416	400	0.00
31	E_g	379	364	0.00
31	E_g	379	364	0.00
32	E_g	297	286	0.00
32	E_g	297	286	0.00
33	E_g	110	105	0.00
33	E_g	110	105	0.00
34	E_u	3801	3652	18.20
34	E_u	3801	3652	18.19
35	E_u	2986	2869	0.75
35	E_u	2986	2869	0.75
36	E_u	1433	1377	118.70
36	E_u	1433	1377	118.70
37	E_u	1372	1318	64.65
37	E_u	1372	1318	64.64
38	E_u	1200	1153	121.25
38	E_u	1200	1153	121.25
39	E_u	1146	1102	96.69
39	E_u	1146	1102	96.71
40	E_u	991	952	249.43
40	E_u	991	952	249.41
41	E_u	637	612	6.60
41	E_u	637	612	6.60
42	E_u	312	300	94.43
42	E_u	312	300	94.43
43	E_u	178	171	268.95
43	E_u	178	171	268.96
44	E_u	75	72	9.64
44	E_u	75	72	9.64

Unscaled Zero Point Vibrational Energy (zpe) 42590.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 40920.7 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 B3LYPultrafine/6-31G**

A	B	C
0.03250	0.03250	0.01698

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.269	0.733	0.245
C2	0.000	-1.465	0.245
C3	1.269	0.733	0.245
C4	0.000	1.465	-0.245
C5	-1.269	-0.733	-0.245
C6	1.269	-0.733	-0.245
O7	-2.459	1.419	-0.078
O8	0.000	-2.839	-0.078
O9	2.459	1.419	-0.078
O10	0.000	2.839	0.078
O11	-2.459	-1.419	0.078
O12	2.459	-1.419	0.078
H13	-1.253	0.723	1.347
H14	0.000	-1.447	1.347
H15	1.253	0.723	1.347
H16	0.000	1.447	-1.347
H17	-1.253	-0.723	-1.347
H18	1.253	-0.723	-1.347
H19	-2.535	1.464	-1.041
H20	0.000	-2.928	-1.041
H21	2.535	1.464	-1.041
H22	0.000	2.928	1.041
H23	-2.535	-1.464	1.041
H24	2.535	-1.464	1.041

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		2.5382	2.5382	1.5452	1.5452	2.9715	1.4109	3.8041	3.8041	2.4647	2.4647	4.3076	1.1021	2.7522	2.7522	2.1574	2.1574	3.3188	1.9473	4.0820	4.0820	2.6575	2.6575	4.4646
C2	2.5382		2.5382	2.9715	1.5452	1.5452	3.8041	1.4109	3.8041	4.3076	2.4647	2.4647	2.7522	1.1021	2.7522	3.3188	2.1574	2.1574	4.0820	1.9473	4.0820	4.4646	2.6575	2.6575
C3	2.5382	2.5382		1.5452	2.9715	1.5452	3.8041	3.8041	1.4109	2.4647	4.3076	2.4647	2.7522	2.7522	1.1021	2.1574	3.3188	2.1574	4.0820	4.0820	1.9473	2.6575	4.4646	2.6575
C4	1.5452	2.9715	1.5452		2.5382	2.5382	2.4647	4.3076	2.4647	1.4109	3.8041	3.8041	2.1574	3.3188	2.1574	1.1021	2.7522	2.7522	2.6575	4.4646	2.6575	1.9473	4.0820	4.0820
C5	1.5452	1.5452	2.9715	2.5382		2.5382	2.4647	2.4647	4.3076	3.8041	1.4109	3.8041	2.1574	2.1574	3.3188	2.7522	1.1021	2.7522	2.6575	2.6575	4.4646	4.0820	1.9473	4.0820
C6	2.9715	1.5452	1.5452	2.5382	2.5382		4.3076	2.4647	2.4647	3.8041	3.8041	1.4109	3.3188	2.1574	2.1574	2.7522	2.7522	1.1021	4.4646	2.6575	2.6575	4.0820	4.0820	1.9473
O7	1.4109	3.8041	3.8041	2.4647	2.4647	4.3076		4.9171	4.9171	2.8432	2.8432	5.6800	1.9923	4.0360	4.0360	2.7669	2.7669	4.4694	0.9672	5.0862	5.0862	3.0938	3.0938	5.8741
O8	3.8041	1.4109	3.8041	4.3076	2.4647	2.4647	4.9171		4.9171	5.6800	2.8432	2.8432	4.0360	1.9923	4.0360	4.4694	2.7669	2.7669	5.0862	0.9672	5.0862	5.8741	3.0938	3.0938
O9	3.8041	3.8041	1.4109	2.4647	4.3076	2.4647	4.9171	4.9171		2.8432	5.6800	2.8432	4.0360	4.0360	1.9923	2.7669	4.4694	2.7669	5.0862	5.0862	0.9672	3.0938	5.8741	3.0938
O10	2.4647	4.3076	2.4647	1.4109	3.8041	3.8041	2.8432	5.6800	2.8432		4.9171	4.9171	2.7669	4.4694	2.7669	1.9923	4.0360	4.0360	3.0938	5.8741	3.0938	0.9672	5.0862	5.0862
O11	2.4647	2.4647	4.3076	3.8041	1.4109	3.8041	2.8432	2.8432	5.6800	4.9171		4.9171	2.7669	2.7669	4.4694	4.0360	1.9923	4.0360	3.0938	3.0938	5.8741	5.0862	0.9672	5.0862
O12	4.3076	2.4647	2.4647	3.8041	3.8041	1.4109	5.6800	2.8432	2.8432	4.9171	4.9171		4.4694	2.7669	2.7669	4.0360	4.0360	1.9923	5.8741	3.0938	3.0938	5.0862	5.0862	0.9672
H13	1.1021	2.7522	2.7522	2.1574	2.1574	3.3188	1.9923	4.0360	4.0360	2.7669	2.7669	4.4694		2.5056	2.5056	3.0578	3.0578	3.9532	2.8101	4.5389	4.5389	2.5538	2.5538	4.3849
H14	2.7522	1.1021	2.7522	3.3188	2.1574	2.1574	4.0360	1.9923	4.0360	4.4694	2.7669	2.7669	2.5056		2.5056	3.9532	3.0578	3.0578	4.5389	2.8101	4.5389	4.3849	2.5538	2.5538
H15	2.7522	2.7522	1.1021	2.1574	3.3188	2.1574	4.0360	4.0360	1.9923	2.7669	4.4694	2.7669	2.5056	2.5056		3.0578	3.9532	3.0578	4.5389	4.5389	2.8101	2.5538	4.3849	2.5538
H16	2.1574	3.3188	2.1574	1.1021	2.7522	2.7522	2.7669	4.4694	2.7669	1.9923	4.0360	4.0360	3.0578	3.9532	3.0578		2.5056	2.5056	2.5538	4.3849	2.5538	2.8101	4.5389	4.5389
H17	2.1574	2.1574	3.3188	2.7522	1.1021	2.7522	2.7669	2.7669	4.4694	4.0360	1.9923	4.0360	3.0578	3.0578	3.9532	2.5056		2.5056	2.5538	2.5538	4.3849	4.5389	2.8101	4.5389
H18	3.3188	2.1574	2.1574	2.7522	2.7522	1.1021	4.4694	2.7669	2.7669	4.0360	4.0360	1.9923	3.9532	3.0578	3.0578	2.5056	2.5056		4.3849	2.5538	2.5538	4.5389	4.5389	2.8101
H19	1.9473	4.0820	4.0820	2.6575	2.6575	4.4646	0.9672	5.0862	5.0862	3.0938	3.0938	5.8741	2.8101	4.5389	4.5389	2.5538	2.5538	4.3849		5.0708	5.0708	3.5926	3.5926	6.2145
H20	4.0820	1.9473	4.0820	4.4646	2.6575	2.6575	5.0862	0.9672	5.0862	5.8741	3.0938	3.0938	4.5389	2.8101	4.5389	4.3849	2.5538	2.5538	5.0708		5.0708	6.2145	3.5926	3.5926
H21	4.0820	4.0820	1.9473	2.6575	4.4646	2.6575	5.0862	5.0862	0.9672	3.0938	5.8741	3.0938	4.5389	4.5389	2.8101	2.5538	4.3849	2.5538	5.0708	5.0708		3.5926	6.2145	3.5926
H22	2.6575	4.4646	2.6575	1.9473	4.0820	4.0820	3.0938	5.8741	3.0938	0.9672	5.0862	5.0862	2.5538	4.3849	2.5538	2.8101	4.5389	4.5389	3.5926	6.2145	3.5926		5.0708	5.0708
H23	2.6575	2.6575	4.4646	4.0820	1.9473	4.0820	3.0938	3.0938	5.8741	5.0862	0.9672	5.0862	2.5538	2.5538	4.3849	4.5389	2.8101	4.5389	3.5926	3.5926	6.2145	5.0708		5.0708
H24	4.4646	2.6575	2.6575	4.0820	4.0820	1.9473	5.8741	3.0938	3.0938	5.0862	5.0862	0.9672	4.3849	2.5538	2.5538	4.5389	4.5389	2.8101	6.2145	3.5926	3.5926	5.0708	5.0708

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.437	C1	C4	O10	112.893
C1	C4	H16	107.995	C1	C5	C2	110.437
C1	C5	O11	112.893	C1	C5	H17	107.995
C1	O7	H19	108.497	C2	C5	O11	112.893
C2	C5	H17	107.995	C2	C6	C3	110.437
C2	C6	O12	112.893	C2	C6	H18	107.995
C2	O8	H20	108.497	C3	C4	O10	112.893
C3	C4	H16	107.995	C3	C6	O12	112.893
C3	C6	H18	107.995	C3	O9	H21	108.497
C4	C1	C5	110.437	C4	C1	O7	112.893
C4	C1	H13	107.995	C4	C3	C6	110.437
C4	C3	O9	112.893	C4	C3	H15	107.995
C4	O10	H22	108.497	C5	C1	O7	112.893
C5	C1	H13	107.995	C5	C2	C6	110.437
C5	C2	O8	112.893	C5	C2	H14	107.995
C5	O11	H23	108.497	C6	C2	O8	112.893
C6	C2	H14	107.995	C6	C3	O9	112.893
C6	C3	H15	107.995	C6	O12	H24	108.497
O7	C1	H13	104.214	O8	C2	H14	104.214
O9	C3	H15	104.214	O10	C4	H16	104.214
O11	C5	H17	104.214	O12	C6	H18	104.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.149
2	C	0.149
3	C	0.149
4	C	0.149
5	C	0.149
6	C	0.149
7	O	-0.527
8	O	-0.527
9	O	-0.527
10	O	-0.527
11	O	-0.527
12	O	-0.527
13	H	0.073
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.073
18	H	0.073
19	H	0.304
20	H	0.304
21	H	0.304
22	H	0.304
23	H	0.304
24	H	0.304

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	-83.226	0.000	0.000
y	0.000	-83.226	0.000
z	0.000	0.000	-55.852

Traceless
	x	y	z
x	-13.687	0.000	0.000
y	0.000	-13.687	0.000
z	0.000	0.000	27.373

Polar
3z²-r²	54.747
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	12.349	0.000	0.000
y	0.000	12.350	0.000
z	0.000	0.000	11.464

<r²> (average value of r²) Å²

<r²>	594.268
(<r²>)^1/2	24.378

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)