CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-683.115903
Energy at 298.15K
HF Energy	-683.115903
Nuclear repulsion energy	808.949322

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3296	3277	0.00
2	A_1g	2941	2925	0.00
3	A_1g	1397	1390	0.00
4	A_1g	1336	1328	0.00
5	A_1g	1079	1074	0.00
6	A_1g	959	953	0.00
7	A_1g	412	409	0.00
8	A_1g	117	117	0.00
9	A_1u	1297	1289	0.00
10	A_1u	915	910	0.00
11	A_1u	289	288	0.00
12	A_1u	86	86	0.00
13	A_2g	1171	1164	0.00
14	A_2g	585	582	0.00
15	A_2g	93i	93i	0.00
16	A_2u	3296	3278	8.22
17	A_2u	2977	2960	139.27
18	A_2u	1406	1399	51.22
19	A_2u	1269	1262	0.31
20	A_2u	1033	1027	23.96
21	A_2u	539	536	0.07
22	A_2u	209	207	20.54
23	E_g	3296	3278	0.00
23	E_g	3296	3278	0.00
24	E_g	2948	2932	0.00
24	E_g	2948	2932	0.00
25	E_g	1392	1384	0.00
25	E_g	1392	1384	0.00
26	E_g	1343	1336	0.00
26	E_g	1343	1336	0.00
27	E_g	1209	1202	0.00
27	E_g	1209	1202	0.00
28	E_g	1023	1017	0.00
28	E_g	1023	1017	0.00
29	E_g	912	907	0.00
29	E_g	912	907	0.00
30	E_g	385	383	0.00
30	E_g	385	383	0.00
31	E_g	346	344	0.00
31	E_g	346	344	0.00
32	E_g	275	273	0.00
32	E_g	275	273	0.00
33	E_g	61	61	0.00
33	E_g	61	61	0.00
34	E_u	3295	3277	4.21
34	E_u	3295	3277	4.21
35	E_u	2933	2917	0.02
35	E_u	2933	2916	0.02
36	E_u	1376	1368	105.87
36	E_u	1376	1368	105.84
37	E_u	1354	1346	27.35
37	E_u	1354	1346	27.36
38	E_u	1185	1178	59.43
38	E_u	1185	1178	59.42
39	E_u	1039	1033	86.71
39	E_u	1039	1033	86.69
40	E_u	898	893	202.34
40	E_u	898	893	202.28
41	E_u	593	589	9.56
41	E_u	593	589	9.56
42	E_u	270	269	94.46
42	E_u	270	269	94.43
43	E_u	160	159	268.48
43	E_u	160	159	268.54
44	E_u	67	67	13.23
44	E_u	67	67	13.23

Unscaled Zero Point Vibrational Energy (zpe) 39612.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 39394.6 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 BLYP/3-21G

A	B	C
0.03132	0.03132	0.01634

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

Geometric Data calculated at BLYP/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	0.733	0.263
C2	0.000	-1.467	0.263
C3	1.270	0.733	0.263
C4	0.000	1.467	-0.263
C5	-1.270	-0.733	-0.263
C6	1.270	-0.733	-0.263
O7	-2.516	1.452	-0.011
O8	0.000	-2.905	-0.011
O9	2.516	1.452	-0.011
O10	0.000	2.905	0.011
O11	-2.516	-1.452	0.011
O12	2.516	-1.452	0.011
H13	-1.227	0.708	1.369
H14	0.000	-1.417	1.369
H15	1.227	0.708	1.369
H16	0.000	1.417	-1.369
H17	-1.227	-0.708	-1.369
H18	1.227	-0.708	-1.369
H19	-2.603	1.503	-1.016
H20	0.000	-3.006	-1.016
H21	2.603	1.503	-1.016
H22	0.000	3.006	1.016
H23	-2.603	-1.503	1.016
H24	2.603	-1.503	1.016

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		2.5407	2.5407	1.5581	1.5581	2.9804	1.4637	3.8633	3.8633	2.5283	2.5283	4.3789	1.1070	2.7315	2.7315	2.1777	2.1777	3.3133	2.0010	4.1512	4.1512	2.7104	2.7104	4.5360
C2	2.5407		2.5407	2.9804	1.5581	1.5581	3.8633	1.4637	3.8633	4.3789	2.5283	2.5283	2.7315	1.1070	2.7315	3.3133	2.1777	2.1777	4.1512	2.0010	4.1512	4.5360	2.7104	2.7104
C3	2.5407	2.5407		1.5581	2.9804	1.5581	3.8633	3.8633	1.4637	2.5283	4.3789	2.5283	2.7315	2.7315	1.1070	2.1777	3.3133	2.1777	4.1512	4.1512	2.0010	2.7104	4.5360	2.7104
C4	1.5581	2.9804	1.5581		2.5407	2.5407	2.5283	4.3789	2.5283	1.4637	3.8633	3.8633	2.1777	3.3133	2.1777	1.1070	2.7315	2.7315	2.7104	4.5360	2.7104	2.0010	4.1512	4.1512
C5	1.5581	1.5581	2.9804	2.5407		2.5407	2.5283	2.5283	4.3789	3.8633	1.4637	3.8633	2.1777	2.1777	3.3133	2.7315	1.1070	2.7315	2.7104	2.7104	4.5360	4.1512	2.0010	4.1512
C6	2.9804	1.5581	1.5581	2.5407	2.5407		4.3789	2.5283	2.5283	3.8633	3.8633	1.4637	3.3133	2.1777	2.1777	2.7315	2.7315	1.1070	4.5360	2.7104	2.7104	4.1512	4.1512	2.0010
O7	1.4637	3.8633	3.8633	2.5283	2.5283	4.3789		5.0312	5.0312	2.9049	2.9049	5.8096	2.0288	4.0576	4.0576	2.8590	2.8590	4.5301	1.0102	5.2170	5.2170	3.1298	3.1298	5.9994
O8	3.8633	1.4637	3.8633	4.3789	2.5283	2.5283	5.0312		5.0312	5.8096	2.9049	2.9049	4.0576	2.0288	4.0576	4.5301	2.8590	2.8590	5.2170	1.0102	5.2170	5.9994	3.1298	3.1298
O9	3.8633	3.8633	1.4637	2.5283	4.3789	2.5283	5.0312	5.0312		2.9049	5.8096	2.9049	4.0576	4.0576	2.0288	2.8590	4.5301	2.8590	5.2170	5.2170	1.0102	3.1298	5.9994	3.1298
O10	2.5283	4.3789	2.5283	1.4637	3.8633	3.8633	2.9049	5.8096	2.9049		5.0312	5.0312	2.8590	4.5301	2.8590	2.0288	4.0576	4.0576	3.1298	5.9994	3.1298	1.0102	5.2170	5.2170
O11	2.5283	2.5283	4.3789	3.8633	1.4637	3.8633	2.9049	2.9049	5.8096	5.0312		5.0312	2.8590	2.8590	4.5301	4.0576	2.0288	4.0576	3.1298	3.1298	5.9994	5.2170	1.0102	5.2170
O12	4.3789	2.5283	2.5283	3.8633	3.8633	1.4637	5.8096	2.9049	2.9049	5.0312	5.0312		4.5301	2.8590	2.8590	4.0576	4.0576	2.0288	5.9994	3.1298	3.1298	5.2170	5.2170	1.0102
H13	1.1070	2.7315	2.7315	2.1777	2.1777	3.3133	2.0288	4.0576	4.0576	2.8590	2.8590	4.5301		2.4543	2.4543	3.0822	3.0822	3.9400	2.8654	4.5814	4.5814	2.6286	2.6286	4.4372
H14	2.7315	1.1070	2.7315	3.3133	2.1777	2.1777	4.0576	2.0288	4.0576	4.5301	2.8590	2.8590	2.4543		2.4543	3.9400	3.0822	3.0822	4.5814	2.8654	4.5814	4.4372	2.6286	2.6286
H15	2.7315	2.7315	1.1070	2.1777	3.3133	2.1777	4.0576	4.0576	2.0288	2.8590	4.5301	2.8590	2.4543	2.4543		3.0822	3.9400	3.0822	4.5814	4.5814	2.8654	2.6286	4.4372	2.6286
H16	2.1777	3.3133	2.1777	1.1070	2.7315	2.7315	2.8590	4.5301	2.8590	2.0288	4.0576	4.0576	3.0822	3.9400	3.0822		2.4543	2.4543	2.6286	4.4372	2.6286	2.8654	4.5814	4.5814
H17	2.1777	2.1777	3.3133	2.7315	1.1070	2.7315	2.8590	2.8590	4.5301	4.0576	2.0288	4.0576	3.0822	3.0822	3.9400	2.4543		2.4543	2.6286	2.6286	4.4372	4.5814	2.8654	4.5814
H18	3.3133	2.1777	2.1777	2.7315	2.7315	1.1070	4.5301	2.8590	2.8590	4.0576	4.0576	2.0288	3.9400	3.0822	3.0822	2.4543	2.4543		4.4372	2.6286	2.6286	4.5814	4.5814	2.8654
H19	2.0010	4.1512	4.1512	2.7104	2.7104	4.5360	1.0102	5.2170	5.2170	3.1298	3.1298	5.9994	2.8654	4.5814	4.5814	2.6286	2.6286	4.4372		5.2068	5.2068	3.6282	3.6282	6.3462
H20	4.1512	2.0010	4.1512	4.5360	2.7104	2.7104	5.2170	1.0102	5.2170	5.9994	3.1298	3.1298	4.5814	2.8654	4.5814	4.4372	2.6286	2.6286	5.2068		5.2068	6.3462	3.6282	3.6282
H21	4.1512	4.1512	2.0010	2.7104	4.5360	2.7104	5.2170	5.2170	1.0102	3.1298	5.9994	3.1298	4.5814	4.5814	2.8654	2.6286	4.4372	2.6286	5.2068	5.2068		3.6282	6.3462	3.6282
H22	2.7104	4.5360	2.7104	2.0010	4.1512	4.1512	3.1298	5.9994	3.1298	1.0102	5.2170	5.2170	2.6286	4.4372	2.6286	2.8654	4.5814	4.5814	3.6282	6.3462	3.6282		5.2068	5.2068
H23	2.7104	2.7104	4.5360	4.1512	2.0010	4.1512	3.1298	3.1298	5.9994	5.2170	1.0102	5.2170	2.6286	2.6286	4.4372	4.5814	2.8654	4.5814	3.6282	3.6282	6.3462	5.2068		5.2068
H24	4.5360	2.7104	2.7104	4.1512	4.1512	2.0010	5.9994	3.1298	3.1298	5.2170	5.2170	1.0102	4.4372	2.6286	2.6286	4.5814	4.5814	2.8654	6.3462	3.6282	3.6282	5.2068	5.2068

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.233	C1	C4	O10	113.544
C1	C4	H16	108.401	C1	C5	C2	109.233
C1	C5	O11	113.544	C1	C5	H17	108.401
C1	O7	H19	106.523	C2	C5	O11	113.544
C2	C5	H17	108.401	C2	C6	C3	109.233
C2	C6	O12	113.544	C2	C6	H18	108.401
C2	O8	H20	106.523	C3	C4	O10	113.544
C3	C4	H16	108.401	C3	C6	O12	113.544
C3	C6	H18	108.401	C3	O9	H21	106.523
C4	C1	C5	109.233	C4	C1	O7	113.544
C4	C1	H13	108.401	C4	C3	C6	109.233
C4	C3	O9	113.544	C4	C3	H15	108.401
C4	O10	H22	106.523	C5	C1	O7	113.544
C5	C1	H13	108.401	C5	C2	C6	109.233
C5	C2	O8	113.544	C5	C2	H14	108.401
C5	O11	H23	106.523	C6	C2	O8	113.544
C6	C2	H14	108.401	C6	C3	O9	113.544
C6	C3	H15	108.401	C6	O12	H24	106.523
O7	C1	H13	103.346	O8	C2	H14	103.346
O9	C3	H15	103.346	O10	C4	H16	103.346
O11	C5	H17	103.346	O12	C6	H18	103.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.009
2	C	-0.009
3	C	-0.009
4	C	-0.009
5	C	-0.009
6	C	-0.009
7	O	-0.484
8	O	-0.484
9	O	-0.484
10	O	-0.484
11	O	-0.484
12	O	-0.484
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.319
20	H	0.319
21	H	0.319
22	H	0.319
23	H	0.319
24	H	0.319

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	-83.417	0.000	0.000
y	0.000	-83.417	0.000
z	0.000	0.000	-57.249

Traceless
	x	y	z
x	-13.084	0.000	0.000
y	0.000	-13.084	0.000
z	0.000	0.000	26.168

Polar
3z²-r²	52.336
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	12.373	0.000	0.000
y	0.000	12.373	0.000
z	0.000	0.000	11.274

<r²> (average value of r²) Å²

<r²>	615.312
(<r²>)^1/2	24.805

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)