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	-686.644969
Energy at 298.15K
HF Energy	-686.644969
Nuclear repulsion energy	824.527564

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	3699	3528	0.00
2	A_1g	3053	2912	0.00
3	A_1g	1449	1382	0.00
4	A_1g	1345	1283	0.00
5	A_1g	1199	1144	0.00
6	A_1g	1014	967	0.00
7	A_1g	449	429	0.00
8	A_1g	128	122	0.00
9	A_1u	3698	3527	36.07
10	A_1u	1353	1290	0.00
11	A_1u	1047	998	0.00
12	A_1u	330	315	0.00
13	A_2g	1201	1145	0.00
14	A_2g	630	601	0.00
15	A_2g	177i	169i	0.00
16	A_2u	3088	2945	145.37
17	A_2u	1454	1387	33.36
18	A_2u	1299	1239	0.21
19	A_2u	1111	1059	22.23
20	A_2u	575	548	0.21
21	A_2u	225	215	30.71
22	A_2u	116	111	387.97
23	A_2u	116	110	387.78
23	A_2u	83	79	0.01
24	A_2u	76	72	28.14
24	A_2u	76	72	28.77
25	E_g	3698	3526	0.00
25	E_g	3698	3526	0.00
26	E_g	3066	2924	0.00
26	E_g	3066	2924	0.00
27	E_g	1429	1363	0.00
27	E_g	1429	1363	0.00
28	E_g	1403	1338	0.00
28	E_g	1403	1338	0.00
29	E_g	1227	1170	0.00
29	E_g	1226	1170	0.00
30	E_g	1137	1084	0.00
30	E_g	1137	1084	0.00
31	E_g	1007	960	0.00
31	E_g	1007	960	0.00
32	E_g	410	391	0.00
32	E_g	410	391	0.00
33	E_g	364	347	0.00
33	E_g	364	347	0.00
34	E_g	302	288	0.00
34	E_g	302	288	0.00
35	E_g	69	66	0.00
35	E_g	68	65	0.00
36	E_u	3698	3527	36.40
36	E_u	3698	3527	38.36
37	E_u	3051	2910	0.84
37	E_u	3050	2909	0.92
38	E_u	1426	1360	46.83
38	E_u	1426	1360	46.65
39	E_u	1380	1316	47.76
39	E_u	1380	1316	47.77
40	E_u	1201	1145	108.37
40	E_u	1201	1145	108.49
41	E_u	1161	1108	103.26
41	E_u	1161	1107	102.71
42	E_u	975	930	307.64
42	E_u	975	930	307.38
43	E_u	630	601	5.30
43	E_u	630	601	5.31
44	E_u	299	285	105.47
44	E_u	299	285	105.04

Unscaled Zero Point Vibrational Energy (zpe) 42249.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 40293.0 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 B1B95/6-31G

A	B	C
0.03255	0.03255	0.01699

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	-1.250	0.722	0.260
C2	0.000	-1.444	0.260
C3	1.250	0.722	0.260
C4	0.000	1.444	-0.260
C5	-1.250	-0.722	-0.260
C6	1.250	-0.722	-0.260
O7	-2.462	1.421	-0.019
O8	0.000	-2.842	-0.019
O9	2.462	1.421	-0.019
O10	0.000	2.842	0.019
O11	-2.462	-1.421	0.019
O12	2.462	-1.421	0.019
H13	-1.213	0.700	1.356
H14	0.000	-1.401	1.356
H15	1.213	0.700	1.356
H16	0.000	1.401	-1.356
H17	-1.213	-0.700	-1.356
H18	1.213	-0.700	-1.356
H19	-2.608	1.506	-0.979
H20	0.000	-3.011	-0.979
H21	2.608	1.506	-0.979
H22	0.000	3.011	0.979
H23	-2.608	-1.506	0.979
H24	2.608	-1.506	0.979

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		2.5006	2.5006	1.5343	1.5343	2.9338	1.4263	3.7876	3.7876	2.4734	2.4734	4.2929	1.0973	2.6966	2.6966	2.1530	2.1530	3.2715	1.9978	4.1273	4.1273	2.7060	2.7060	4.5128
C2	2.5006		2.5006	2.9338	1.5343	1.5343	3.7876	1.4263	3.7876	4.2929	2.4734	2.4734	2.6966	1.0973	2.6966	3.2715	2.1530	2.1530	4.1273	1.9978	4.1273	4.5128	2.7060	2.7060
C3	2.5006	2.5006		1.5343	2.9338	1.5343	3.7876	3.7876	1.4263	2.4734	4.2929	2.4734	2.6966	2.6966	1.0973	2.1530	3.2715	2.1530	4.1273	4.1273	1.9978	2.7060	4.5128	2.7060
C4	1.5343	2.9338	1.5343		2.5006	2.5006	2.4734	4.2929	2.4734	1.4263	3.7876	3.7876	2.1530	3.2715	2.1530	1.0973	2.6966	2.6966	2.7060	4.5128	2.7060	1.9978	4.1273	4.1273
C5	1.5343	1.5343	2.9338	2.5006		2.5006	2.4734	2.4734	4.2929	3.7876	1.4263	3.7876	2.1530	2.1530	3.2715	2.6966	1.0973	2.6966	2.7060	2.7060	4.5128	4.1273	1.9978	4.1273
C6	2.9338	1.5343	1.5343	2.5006	2.5006		4.2929	2.4734	2.4734	3.7876	3.7876	1.4263	3.2715	2.1530	2.1530	2.6966	2.6966	1.0973	4.5128	2.7060	2.7060	4.1273	4.1273	1.9978
O7	1.4263	3.7876	3.7876	2.4734	2.4734	4.2929		4.9233	4.9233	2.8427	2.8427	5.6851	1.9927	3.9895	3.9895	2.8012	2.8012	4.4488	0.9739	5.1603	5.1603	3.0959	3.0959	5.9384
O8	3.7876	1.4263	3.7876	4.2929	2.4734	2.4734	4.9233		4.9233	5.6851	2.8427	2.8427	3.9895	1.9927	3.9895	4.4488	2.8012	2.8012	5.1603	0.9739	5.1603	5.9384	3.0959	3.0959
O9	3.7876	3.7876	1.4263	2.4734	4.2929	2.4734	4.9233	4.9233		2.8427	5.6851	2.8427	3.9895	3.9895	1.9927	2.8012	4.4488	2.8012	5.1603	5.1603	0.9739	3.0959	5.9384	3.0959
O10	2.4734	4.2929	2.4734	1.4263	3.7876	3.7876	2.8427	5.6851	2.8427		4.9233	4.9233	2.8012	4.4488	2.8012	1.9927	3.9895	3.9895	3.0959	5.9384	3.0959	0.9739	5.1603	5.1603
O11	2.4734	2.4734	4.2929	3.7876	1.4263	3.7876	2.8427	2.8427	5.6851	4.9233		4.9233	2.8012	2.8012	4.4488	3.9895	1.9927	3.9895	3.0959	3.0959	5.9384	5.1603	0.9739	5.1603
O12	4.2929	2.4734	2.4734	3.7876	3.7876	1.4263	5.6851	2.8427	2.8427	4.9233	4.9233		4.4488	2.8012	2.8012	3.9895	3.9895	1.9927	5.9384	3.0959	3.0959	5.1603	5.1603	0.9739
H13	1.0973	2.6966	2.6966	2.1530	2.1530	3.2715	1.9927	3.9895	3.9895	2.8012	2.8012	4.4488		2.4263	2.4263	3.0528	3.0528	3.8995	2.8365	4.5498	4.5498	2.6373	2.6373	4.4284
H14	2.6966	1.0973	2.6966	3.2715	2.1530	2.1530	3.9895	1.9927	3.9895	4.4488	2.8012	2.8012	2.4263		2.4263	3.8995	3.0528	3.0528	4.5498	2.8365	4.5498	4.4284	2.6373	2.6373
H15	2.6966	2.6966	1.0973	2.1530	3.2715	2.1530	3.9895	3.9895	1.9927	2.8012	4.4488	2.8012	2.4263	2.4263		3.0528	3.8995	3.0528	4.5498	4.5498	2.8365	2.6373	4.4284	2.6373
H16	2.1530	3.2715	2.1530	1.0973	2.6966	2.6966	2.8012	4.4488	2.8012	1.9927	3.9895	3.9895	3.0528	3.8995	3.0528		2.4263	2.4263	2.6373	4.4284	2.6373	2.8365	4.5498	4.5498
H17	2.1530	2.1530	3.2715	2.6966	1.0973	2.6966	2.8012	2.8012	4.4488	3.9895	1.9927	3.9895	3.0528	3.0528	3.8995	2.4263		2.4263	2.6373	2.6373	4.4284	4.5498	2.8365	4.5498
H18	3.2715	2.1530	2.1530	2.6966	2.6966	1.0973	4.4488	2.8012	2.8012	3.9895	3.9895	1.9927	3.8995	3.0528	3.0528	2.4263	2.4263		4.4284	2.6373	2.6373	4.5498	4.5498	2.8365
H19	1.9978	4.1273	4.1273	2.7060	2.7060	4.5128	0.9739	5.1603	5.1603	3.0959	3.0959	5.9384	2.8365	4.5498	4.5498	2.6373	2.6373	4.4284		5.2160	5.2160	3.5916	3.5916	6.3329
H20	4.1273	1.9978	4.1273	4.5128	2.7060	2.7060	5.1603	0.9739	5.1603	5.9384	3.0959	3.0959	4.5498	2.8365	4.5498	4.4284	2.6373	2.6373	5.2160		5.2160	6.3329	3.5916	3.5916
H21	4.1273	4.1273	1.9978	2.7060	4.5128	2.7060	5.1603	5.1603	0.9739	3.0959	5.9384	3.0959	4.5498	4.5498	2.8365	2.6373	4.4284	2.6373	5.2160	5.2160		3.5916	6.3329	3.5916
H22	2.7060	4.5128	2.7060	1.9978	4.1273	4.1273	3.0959	5.9384	3.0959	0.9739	5.1603	5.1603	2.6373	4.4284	2.6373	2.8365	4.5498	4.5498	3.5916	6.3329	3.5916		5.2160	5.2160
H23	2.7060	2.7060	4.5128	4.1273	1.9978	4.1273	3.0959	3.0959	5.9384	5.1603	0.9739	5.1603	2.6373	2.6373	4.4284	4.5498	2.8365	4.5498	3.5916	3.5916	6.3329	5.2160		5.2160
H24	4.5128	2.7060	2.7060	4.1273	4.1273	1.9978	5.9384	3.0959	3.0959	5.1603	5.1603	0.9739	4.4284	2.6373	2.6373	4.5498	4.5498	2.8365	6.3329	3.5916	3.5916	5.2160	5.2160

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.152	C1	C4	O10	113.272
C1	C4	H16	108.656	C1	C5	C2	109.152
C1	C5	O11	113.272	C1	C5	H17	108.656
C1	O7	H19	111.283	C2	C5	O11	113.272
C2	C5	H17	108.656	C2	C6	C3	109.152
C2	C6	O12	113.272	C2	C6	H18	108.656
C2	O8	H20	111.283	C3	C4	O10	113.272
C3	C4	H16	108.656	C3	C6	O12	113.272
C3	C6	H18	108.656	C3	O9	H21	111.283
C4	C1	C5	109.152	C4	C1	O7	113.272
C4	C1	H13	108.656	C4	C3	C6	109.152
C4	C3	O9	113.272	C4	C3	H15	108.656
C4	O10	H22	111.283	C5	C1	O7	113.272
C5	C1	H13	108.656	C5	C2	C6	109.152
C5	C2	O8	113.272	C5	C2	H14	108.656
C5	O11	H23	111.283	C6	C2	O8	113.272
C6	C2	H14	108.656	C6	C3	O9	113.272
C6	C3	H15	108.656	C6	O12	H24	111.283
O7	C1	H13	103.531	O8	C2	H14	103.531
O9	C3	H15	103.531	O10	C4	H16	103.531
O11	C5	H17	103.531	O12	C6	H18	103.531

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.052
2	C	0.052
3	C	0.052
4	C	0.052
5	C	0.052
6	C	0.052
7	O	-0.587
8	O	-0.587
9	O	-0.587
10	O	-0.587
11	O	-0.587
12	O	-0.587
13	H	0.159
14	H	0.159
15	H	0.159
16	H	0.159
17	H	0.159
18	H	0.159
19	H	0.376
20	H	0.376
21	H	0.376
22	H	0.376
23	H	0.376
24	H	0.376

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	-85.750	0.000	0.000
y	0.000	-85.750	0.000
z	0.000	0.000	-56.396

Traceless
	x	y	z
x	-14.677	0.000	0.000
y	0.000	-14.677	0.000
z	0.000	0.000	29.353

Polar
3z²-r²	58.707
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	11.857	0.000	0.000
y	0.000	11.854	0.001
z	0.000	0.001	11.030

<r²> (average value of r²) Å²

<r²>	595.720
(<r²>)^1/2	24.407

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)