CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-687.419679
Energy at 298.15K	-687.434799
HF Energy	-687.419679
Nuclear repulsion energy	825.407913

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3795	3656	0.00
2	A_1g	2997	2888	0.00
3	A_1g	1444	1391	0.00
4	A_1g	1337	1288	0.00
5	A_1g	1158	1116	0.00
6	A_1g	1011	974	0.00
7	A_1g	440	424	0.00
8	A_1g	116	112	0.00
9	A_1u	1342	1293	0.00
10	A_1u	1006	969	0.00
11	A_1u	326	314	0.00
12	A_1u	82	79	0.00
13	A_2g	1196	1152	0.00
14	A_2g	647	623	0.00
15	A_2g	40	38	0.00
16	A_2u	3793	3654	99.36
17	A_2u	3030	2919	156.60
18	A_2u	1447	1394	18.23
19	A_2u	1268	1222	2.14
20	A_2u	1119	1078	29.11
21	A_2u	570	549	0.23
22	A_2u	237	228	26.40
23	E_g	3793	3654	0.00
23	E_g	3793	3654	0.00
24	E_g	3004	2894	0.00
24	E_g	3004	2894	0.00
25	E_g	1430	1378	0.00
25	E_g	1430	1378	0.00
26	E_g	1389	1338	0.00
26	E_g	1389	1338	0.00
27	E_g	1209	1164	0.00
27	E_g	1209	1164	0.00
28	E_g	1127	1085	0.00
28	E_g	1127	1085	0.00
29	E_g	999	962	0.00
29	E_g	999	962	0.00
30	E_g	416	400	0.00
30	E_g	416	400	0.00
31	E_g	377	364	0.00
31	E_g	377	364	0.00
32	E_g	297	286	0.00
32	E_g	297	286	0.00
33	E_g	107	103	0.00
33	E_g	107	103	0.00
34	E_u	3793	3655	33.93
34	E_u	3793	3655	33.92
35	E_u	2990	2881	2.67
35	E_u	2990	2881	2.67
36	E_u	1429	1377	87.93
36	E_u	1429	1377	87.93
37	E_u	1368	1318	41.31
37	E_u	1368	1318	41.32
38	E_u	1205	1161	133.09
38	E_u	1205	1161	133.08
39	E_u	1126	1085	75.27
39	E_u	1126	1085	75.29
40	E_u	983	947	265.68
40	E_u	983	947	265.70
41	E_u	637	614	7.94
41	E_u	637	614	7.94
42	E_u	312	301	78.08
42	E_u	312	301	78.08
43	E_u	163	157	294.97
43	E_u	163	157	294.98
44	E_u	70	67	8.91
44	E_u	70	67	8.91

Unscaled Zero Point Vibrational Energy (zpe) 42421.7 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 40869.0 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 B3LYPultrafine/TZVP

A	B	C
0.03254	0.03254	0.01701

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	0.731	0.244
C2	0.000	-1.463	0.244
C3	1.267	0.731	0.244
C4	0.000	1.463	-0.244
C5	-1.267	-0.731	-0.244
C6	1.267	-0.731	-0.244
O7	-2.457	1.418	-0.085
O8	0.000	-2.837	-0.085
O9	2.457	1.418	-0.085
O10	0.000	2.837	0.085
O11	-2.457	-1.418	0.085
O12	2.457	-1.418	0.085
H13	-1.258	0.726	1.342
H14	0.000	-1.453	1.342
H15	1.258	0.726	1.342
H16	0.000	1.453	-1.342
H17	-1.258	-0.726	-1.342
H18	1.258	-0.726	-1.342
H19	-2.545	1.469	-1.044
H20	0.000	-2.939	-1.044
H21	2.545	1.469	-1.044
H22	0.000	2.939	1.044
H23	-2.545	-1.469	1.044
H24	2.545	-1.469	1.044

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		2.5333	2.5333	1.5419	1.5419	2.9656	1.4129	3.8004	3.8004	2.4622	2.4622	4.3022	1.0978	2.7529	2.7529	2.1540	2.1540	3.3186	1.9592	4.0907	4.0907	2.6679	2.6679	4.4735
C2	2.5333		2.5333	2.9656	1.5419	1.5419	3.8004	1.4129	3.8004	4.3022	2.4622	2.4622	2.7529	1.0978	2.7529	3.3186	2.1540	2.1540	4.0907	1.9592	4.0907	4.4735	2.6679	2.6679
C3	2.5333	2.5333		1.5419	2.9656	1.5419	3.8004	3.8004	1.4129	2.4622	4.3022	2.4622	2.7529	2.7529	1.0978	2.1540	3.3186	2.1540	4.0907	4.0907	1.9592	2.6679	4.4735	2.6679
C4	1.5419	2.9656	1.5419		2.5333	2.5333	2.4622	4.3022	2.4622	1.4129	3.8004	3.8004	2.1540	3.3186	2.1540	1.0978	2.7529	2.7529	2.6679	4.4735	2.6679	1.9592	4.0907	4.0907
C5	1.5419	1.5419	2.9656	2.5333		2.5333	2.4622	2.4622	4.3022	3.8004	1.4129	3.8004	2.1540	2.1540	3.3186	2.7529	1.0978	2.7529	2.6679	2.6679	4.4735	4.0907	1.9592	4.0907
C6	2.9656	1.5419	1.5419	2.5333	2.5333		4.3022	2.4622	2.4622	3.8004	3.8004	1.4129	3.3186	2.1540	2.1540	2.7529	2.7529	1.0978	4.4735	2.6679	2.6679	4.0907	4.0907	1.9592
O7	1.4129	3.8004	3.8004	2.4622	2.4622	4.3022		4.9133	4.9133	2.8417	2.8417	5.6759	1.9876	4.0388	4.0388	2.7599	2.7599	4.4697	0.9649	5.0932	5.0932	3.1017	3.1017	5.8848
O8	3.8004	1.4129	3.8004	4.3022	2.4622	2.4622	4.9133		4.9133	5.6759	2.8417	2.8417	4.0388	1.9876	4.0388	4.4697	2.7599	2.7599	5.0932	0.9649	5.0932	5.8848	3.1017	3.1017
O9	3.8004	3.8004	1.4129	2.4622	4.3022	2.4622	4.9133	4.9133		2.8417	5.6759	2.8417	4.0388	4.0388	1.9876	2.7599	4.4697	2.7599	5.0932	5.0932	0.9649	3.1017	5.8848	3.1017
O10	2.4622	4.3022	2.4622	1.4129	3.8004	3.8004	2.8417	5.6759	2.8417		4.9133	4.9133	2.7599	4.4697	2.7599	1.9876	4.0388	4.0388	3.1017	5.8848	3.1017	0.9649	5.0932	5.0932
O11	2.4622	2.4622	4.3022	3.8004	1.4129	3.8004	2.8417	2.8417	5.6759	4.9133		4.9133	2.7599	2.7599	4.4697	4.0388	1.9876	4.0388	3.1017	3.1017	5.8848	5.0932	0.9649	5.0932
O12	4.3022	2.4622	2.4622	3.8004	3.8004	1.4129	5.6759	2.8417	2.8417	4.9133	4.9133		4.4697	2.7599	2.7599	4.0388	4.0388	1.9876	5.8848	3.1017	3.1017	5.0932	5.0932	0.9649
H13	1.0978	2.7529	2.7529	2.1540	2.1540	3.3186	1.9876	4.0388	4.0388	2.7599	2.7599	4.4697		2.5159	2.5159	3.0516	3.0516	3.9550	2.8109	4.5506	4.5506	2.5626	2.5626	4.4015
H14	2.7529	1.0978	2.7529	3.3186	2.1540	2.1540	4.0388	1.9876	4.0388	4.4697	2.7599	2.7599	2.5159		2.5159	3.9550	3.0516	3.0516	4.5506	2.8109	4.5506	4.4015	2.5626	2.5626
H15	2.7529	2.7529	1.0978	2.1540	3.3186	2.1540	4.0388	4.0388	1.9876	2.7599	4.4697	2.7599	2.5159	2.5159		3.0516	3.9550	3.0516	4.5506	4.5506	2.8109	2.5626	4.4015	2.5626
H16	2.1540	3.3186	2.1540	1.0978	2.7529	2.7529	2.7599	4.4697	2.7599	1.9876	4.0388	4.0388	3.0516	3.9550	3.0516		2.5159	2.5159	2.5626	4.4015	2.5626	2.8109	4.5506	4.5506
H17	2.1540	2.1540	3.3186	2.7529	1.0978	2.7529	2.7599	2.7599	4.4697	4.0388	1.9876	4.0388	3.0516	3.0516	3.9550	2.5159		2.5159	2.5626	2.5626	4.4015	4.5506	2.8109	4.5506
H18	3.3186	2.1540	2.1540	2.7529	2.7529	1.0978	4.4697	2.7599	2.7599	4.0388	4.0388	1.9876	3.9550	3.0516	3.0516	2.5159	2.5159		4.4015	2.5626	2.5626	4.5506	4.5506	2.8109
H19	1.9592	4.0907	4.0907	2.6679	2.6679	4.4735	0.9649	5.0932	5.0932	3.1017	3.1017	5.8848	2.8109	4.5506	4.5506	2.5626	2.5626	4.4015		5.0902	5.0902	3.6051	3.6051	6.2376
H20	4.0907	1.9592	4.0907	4.4735	2.6679	2.6679	5.0932	0.9649	5.0932	5.8848	3.1017	3.1017	4.5506	2.8109	4.5506	4.4015	2.5626	2.5626	5.0902		5.0902	6.2376	3.6051	3.6051
H21	4.0907	4.0907	1.9592	2.6679	4.4735	2.6679	5.0932	5.0932	0.9649	3.1017	5.8848	3.1017	4.5506	4.5506	2.8109	2.5626	4.4015	2.5626	5.0902	5.0902		3.6051	6.2376	3.6051
H22	2.6679	4.4735	2.6679	1.9592	4.0907	4.0907	3.1017	5.8848	3.1017	0.9649	5.0932	5.0932	2.5626	4.4015	2.5626	2.8109	4.5506	4.5506	3.6051	6.2376	3.6051		5.0902	5.0902
H23	2.6679	2.6679	4.4735	4.0907	1.9592	4.0907	3.1017	3.1017	5.8848	5.0932	0.9649	5.0932	2.5626	2.5626	4.4015	4.5506	2.8109	4.5506	3.6051	3.6051	6.2376	5.0902		5.0902
H24	4.4735	2.6679	2.6679	4.0907	4.0907	1.9592	5.8848	3.1017	3.1017	5.0932	5.0932	0.9649	4.4015	2.5626	2.5626	4.5506	4.5506	2.8109	6.2376	3.6051	3.6051	5.0902	5.0902

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.464	C1	C4	O10	112.806
C1	C4	H16	108.197	C1	C5	C2	110.464
C1	C5	O11	112.806	C1	C5	H17	108.197
C1	O7	H19	109.529	C2	C5	O11	112.806
C2	C5	H17	108.197	C2	C6	C3	110.464
C2	C6	O12	112.806	C2	C6	H18	108.197
C2	O8	H20	109.529	C3	C4	O10	112.806
C3	C4	H16	108.197	C3	C6	O12	112.806
C3	C6	H18	108.197	C3	O9	H21	109.529
C4	C1	C5	110.464	C4	C1	O7	112.806
C4	C1	H13	108.197	C4	C3	C6	110.464
C4	C3	O9	112.806	C4	C3	H15	108.197
C4	O10	H22	109.529	C5	C1	O7	112.806
C5	C1	H13	108.197	C5	C2	C6	110.464
C5	C2	O8	112.806	C5	C2	H14	108.197
C5	O11	H23	109.529	C6	C2	O8	112.806
C6	C2	H14	108.197	C6	C3	O9	112.806
C6	C3	H15	108.197	C6	O12	H24	109.529
O7	C1	H13	103.973	O8	C2	H14	103.973
O9	C3	H15	103.973	O10	C4	H16	103.973
O11	C5	H17	103.973	O12	C6	H18	103.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.080
7	O	-0.295
8	O	-0.295
9	O	-0.295
10	O	-0.295
11	O	-0.295
12	O	-0.295
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.113
18	H	0.113
19	H	0.261
20	H	0.261
21	H	0.261
22	H	0.261
23	H	0.261
24	H	0.261

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	-86.593	0.000	0.000
y	0.000	-86.593	0.000
z	0.000	0.000	-56.771

Traceless
	x	y	z
x	-14.911	0.000	0.000
y	0.000	-14.911	0.000
z	0.000	0.000	29.823

Polar
3z²-r²	59.646
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	14.002	0.000	0.000
y	0.000	14.002	0.000
z	0.000	0.000	12.353

<r²> (average value of r²) Å²

<r²>	595.441
(<r²>)^1/2	24.402

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYPultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)