CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-683.622119
Energy at 298.15K
HF Energy	-683.622119
Nuclear repulsion energy	834.922406

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4161	3771	0.00
2	A_1g	3139	2845	0.00
3	A_1g	1570	1423	0.00
4	A_1g	1437	1303	0.00
5	A_1g	1294	1173	0.00
6	A_1g	1098	995	0.00
7	A_1g	475	430	0.00
8	A_1g	128	116	0.00
9	A_1u	1494	1354	0.00
10	A_1u	1129	1023	0.00
11	A_1u	350	317	0.00
12	A_1u	43i	39i	0.00
13	A_2g	1292	1171	0.00
14	A_2g	698	633	0.00
15	A_2g	47i	43i	0.00
16	A_2u	4159	3770	223.35
17	A_2u	3174	2877	225.18
18	A_2u	1564	1418	10.20
19	A_2u	1365	1238	0.44
20	A_2u	1242	1126	32.90
21	A_2u	620	562	0.05
22	A_2u	259	235	25.92
23	E_g	4159	3770	0.00
23	E_g	4159	3770	0.00
24	E_g	3143	2849	0.00
24	E_g	3143	2849	0.00
25	E_g	1554	1408	0.00
25	E_g	1554	1408	0.00
26	E_g	1530	1387	0.00
26	E_g	1530	1387	0.00
27	E_g	1291	1170	0.00
27	E_g	1291	1170	0.00
28	E_g	1261	1143	0.00
28	E_g	1261	1143	0.00
29	E_g	1106	1003	0.00
29	E_g	1106	1003	0.00
30	E_g	443	401	0.00
30	E_g	443	401	0.00
31	E_g	414	375	0.00
31	E_g	414	375	0.00
32	E_g	314	285	0.00
32	E_g	314	285	0.00
33	E_g	88	80	0.00
33	E_g	88	80	0.00
34	E_u	4159	3770	49.60
34	E_u	4159	3770	49.60
35	E_u	3128	2835	3.12
35	E_u	3128	2835	3.12
36	E_u	1558	1413	113.67
36	E_u	1558	1413	113.67
37	E_u	1481	1343	77.88
37	E_u	1481	1343	77.88
38	E_u	1308	1186	195.70
38	E_u	1308	1186	195.70
39	E_u	1243	1126	27.48
39	E_u	1243	1126	27.48
40	E_u	1084	983	303.12
40	E_u	1084	983	303.12
41	E_u	682	618	4.77
41	E_u	682	618	4.77
42	E_u	334	303	59.73
42	E_u	334	303	59.73
43	E_u	156	142	329.74
43	E_u	156	142	329.74
44	E_u	76	69	20.58
44	E_u	76	69	20.58

Unscaled Zero Point Vibrational Energy (zpe) 45792.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 41506.6 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 HF/Def2TZVPP

A	B	C
0.03326	0.03326	0.01741

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.256	0.725	0.246
C2	0.000	-1.451	0.246
C3	1.256	0.725	0.246
C4	0.000	1.451	-0.246
C5	-1.256	-0.725	-0.246
C6	1.256	-0.725	-0.246
O7	-2.431	1.404	-0.085
O8	0.000	-2.807	-0.085
O9	2.431	1.404	-0.085
O10	0.000	2.807	0.085
O11	-2.431	-1.404	0.085
O12	2.431	-1.404	0.085
H13	-1.246	0.719	1.334
H14	0.000	-1.438	1.334
H15	1.246	0.719	1.334
H16	0.000	1.438	-1.334
H17	-1.246	-0.719	-1.334
H18	1.246	-0.719	-1.334
H19	-2.532	1.462	-1.019
H20	0.000	-2.923	-1.019
H21	2.532	1.462	-1.019
H22	0.000	2.923	1.019
H23	-2.532	-1.462	1.019
H24	2.532	-1.462	1.019

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		2.5127	2.5127	1.5320	1.5320	2.9429	1.3964	3.7640	3.7640	2.4370	2.4370	4.2611	1.0877	2.7283	2.7283	2.1408	2.1408	3.2930	1.9413	4.0610	4.0610	2.6470	2.6470	4.4418
C2	2.5127		2.5127	2.9429	1.5320	1.5320	3.7640	1.3964	3.7640	4.2611	2.4370	2.4370	2.7283	1.0877	2.7283	3.2930	2.1408	2.1408	4.0610	1.9413	4.0610	4.4418	2.6470	2.6470
C3	2.5127	2.5127		1.5320	2.9429	1.5320	3.7640	3.7640	1.3964	2.4370	4.2611	2.4370	2.7283	2.7283	1.0877	2.1408	3.2930	2.1408	4.0610	4.0610	1.9413	2.6470	4.4418	2.6470
C4	1.5320	2.9429	1.5320		2.5127	2.5127	2.4370	4.2611	2.4370	1.3964	3.7640	3.7640	2.1408	3.2930	2.1408	1.0877	2.7283	2.7283	2.6470	4.4418	2.6470	1.9413	4.0610	4.0610
C5	1.5320	1.5320	2.9429	2.5127		2.5127	2.4370	2.4370	4.2611	3.7640	1.3964	3.7640	2.1408	2.1408	3.2930	2.7283	1.0877	2.7283	2.6470	2.6470	4.4418	4.0610	1.9413	4.0610
C6	2.9429	1.5320	1.5320	2.5127	2.5127		4.2611	2.4370	2.4370	3.7640	3.7640	1.3964	3.2930	2.1408	2.1408	2.7283	2.7283	1.0877	4.4418	2.6470	2.6470	4.0610	4.0610	1.9413
O7	1.3964	3.7640	3.7640	2.4370	2.4370	4.2611		4.8624	4.8624	2.8124	2.8124	5.6172	1.9713	4.0001	4.0001	2.7335	2.7335	4.4257	0.9411	5.0504	5.0504	3.0721	3.0721	5.8360
O8	3.7640	1.3964	3.7640	4.2611	2.4370	2.4370	4.8624		4.8624	5.6172	2.8124	2.8124	4.0001	1.9713	4.0001	4.4257	2.7335	2.7335	5.0504	0.9411	5.0504	5.8360	3.0721	3.0721
O9	3.7640	3.7640	1.3964	2.4370	4.2611	2.4370	4.8624	4.8624		2.8124	5.6172	2.8124	4.0001	4.0001	1.9713	2.7335	4.4257	2.7335	5.0504	5.0504	0.9411	3.0721	5.8360	3.0721
O10	2.4370	4.2611	2.4370	1.3964	3.7640	3.7640	2.8124	5.6172	2.8124		4.8624	4.8624	2.7335	4.4257	2.7335	1.9713	4.0001	4.0001	3.0721	5.8360	3.0721	0.9411	5.0504	5.0504
O11	2.4370	2.4370	4.2611	3.7640	1.3964	3.7640	2.8124	2.8124	5.6172	4.8624		4.8624	2.7335	2.7335	4.4257	4.0001	1.9713	4.0001	3.0721	3.0721	5.8360	5.0504	0.9411	5.0504
O12	4.2611	2.4370	2.4370	3.7640	3.7640	1.3964	5.6172	2.8124	2.8124	4.8624	4.8624		4.4257	2.7335	2.7335	4.0001	4.0001	1.9713	5.8360	3.0721	3.0721	5.0504	5.0504	0.9411
H13	1.0877	2.7283	2.7283	2.1408	2.1408	3.2930	1.9713	4.0001	4.0001	2.7335	2.7335	4.4257		2.4915	2.4915	3.0307	3.0307	3.9233	2.7819	4.5116	4.5116	2.5514	2.5514	4.3732
H14	2.7283	1.0877	2.7283	3.2930	2.1408	2.1408	4.0001	1.9713	4.0001	4.4257	2.7335	2.7335	2.4915		2.4915	3.9233	3.0307	3.0307	4.5116	2.7819	4.5116	4.3732	2.5514	2.5514
H15	2.7283	2.7283	1.0877	2.1408	3.2930	2.1408	4.0001	4.0001	1.9713	2.7335	4.4257	2.7335	2.4915	2.4915		3.0307	3.9233	3.0307	4.5116	4.5116	2.7819	2.5514	4.3732	2.5514
H16	2.1408	3.2930	2.1408	1.0877	2.7283	2.7283	2.7335	4.4257	2.7335	1.9713	4.0001	4.0001	3.0307	3.9233	3.0307		2.4915	2.4915	2.5514	4.3732	2.5514	2.7819	4.5116	4.5116
H17	2.1408	2.1408	3.2930	2.7283	1.0877	2.7283	2.7335	2.7335	4.4257	4.0001	1.9713	4.0001	3.0307	3.0307	3.9233	2.4915		2.4915	2.5514	2.5514	4.3732	4.5116	2.7819	4.5116
H18	3.2930	2.1408	2.1408	2.7283	2.7283	1.0877	4.4257	2.7335	2.7335	4.0001	4.0001	1.9713	3.9233	3.0307	3.0307	2.4915	2.4915		4.3732	2.5514	2.5514	4.5116	4.5116	2.7819
H19	1.9413	4.0610	4.0610	2.6470	2.6470	4.4418	0.9411	5.0504	5.0504	3.0721	3.0721	5.8360	2.7819	4.5116	4.5116	2.5514	2.5514	4.3732		5.0635	5.0635	3.5633	3.5633	6.1916
H20	4.0610	1.9413	4.0610	4.4418	2.6470	2.6470	5.0504	0.9411	5.0504	5.8360	3.0721	3.0721	4.5116	2.7819	4.5116	4.3732	2.5514	2.5514	5.0635		5.0635	6.1916	3.5633	3.5633
H21	4.0610	4.0610	1.9413	2.6470	4.4418	2.6470	5.0504	5.0504	0.9411	3.0721	5.8360	3.0721	4.5116	4.5116	2.7819	2.5514	4.3732	2.5514	5.0635	5.0635		3.5633	6.1916	3.5633
H22	2.6470	4.4418	2.6470	1.9413	4.0610	4.0610	3.0721	5.8360	3.0721	0.9411	5.0504	5.0504	2.5514	4.3732	2.5514	2.7819	4.5116	4.5116	3.5633	6.1916	3.5633		5.0635	5.0635
H23	2.6470	2.6470	4.4418	4.0610	1.9413	4.0610	3.0721	3.0721	5.8360	5.0504	0.9411	5.0504	2.5514	2.5514	4.3732	4.5116	2.7819	4.5116	3.5633	3.5633	6.1916	5.0635		5.0635
H24	4.4418	2.6470	2.6470	4.0610	4.0610	1.9413	5.8360	3.0721	3.0721	5.0504	5.0504	0.9411	4.3732	2.5514	2.5514	4.5116	4.5116	2.7819	6.1916	3.5633	3.5633	5.0635	5.0635

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.187	C1	C4	O10	112.572
C1	C4	H16	108.421	C1	C5	C2	110.187
C1	C5	O11	112.572	C1	C5	H17	108.421
C1	O7	H19	110.791	C2	C5	O11	112.572
C2	C5	H17	108.421	C2	C6	C3	110.187
C2	C6	O12	112.572	C2	C6	H18	108.421
C2	O8	H20	110.791	C3	C4	O10	112.572
C3	C4	H16	108.421	C3	C6	O12	112.572
C3	C6	H18	108.421	C3	O9	H21	110.791
C4	C1	C5	110.187	C4	C1	O7	112.572
C4	C1	H13	108.421	C4	C3	C6	110.187
C4	C3	O9	112.572	C4	C3	H15	108.421
C4	O10	H22	110.791	C5	C1	O7	112.572
C5	C1	H13	108.421	C5	C2	C6	110.187
C5	C2	O8	112.572	C5	C2	H14	108.421
C5	O11	H23	110.791	C6	C2	O8	112.572
C6	C2	H14	108.421	C6	C3	O9	112.572
C6	C3	H15	108.421	C6	O12	H24	110.791
O7	C1	H13	104.353	O8	C2	H14	104.353
O9	C3	H15	104.353	O10	C4	H16	104.353
O11	C5	H17	104.353	O12	C6	H18	104.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.188
2	C	0.188
3	C	0.188
4	C	0.188
5	C	0.188
6	C	0.188
7	O	-0.394
8	O	-0.394
9	O	-0.394
10	O	-0.394
11	O	-0.394
12	O	-0.394
13	H	0.014
14	H	0.014
15	H	0.014
16	H	0.014
17	H	0.014
18	H	0.014
19	H	0.192
20	H	0.192
21	H	0.192
22	H	0.192
23	H	0.192
24	H	0.192

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	-85.789	0.000	0.000
y	0.000	-85.789	0.000
z	0.000	0.000	-54.978

Traceless
	x	y	z
x	-15.406	0.000	0.000
y	0.000	-15.406	0.000
z	0.000	0.000	30.811

Polar
3z²-r²	61.623
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	12.769	0.000	0.000
y	0.000	12.769	0.000
z	0.000	0.000	11.385

<r²> (average value of r²) Å²

<r²>	582.730
(<r²>)^1/2	24.140

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)