CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-686.944778
Energy at 298.15K	-686.960351
HF Energy	-686.944778
Nuclear repulsion energy	828.025322

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3799	3666	0.00
2	A_1g	2991	2886	0.00
3	A_1g	1438	1387	0.00
4	A_1g	1341	1294	0.00
5	A_1g	1208	1166	0.00
6	A_1g	1010	975	0.00
7	A_1g	448	432	0.00
8	A_1g	122	117	0.00
9	A_1u	1322	1276	0.00
10	A_1u	1037	1001	0.00
11	A_1u	319	308	0.00
12	A_1u	112	108	0.00
13	A_2g	1153	1113	0.00
14	A_2g	643	620	0.00
15	A_2g	145	140	0.00
16	A_2u	3797	3665	109.59
17	A_2u	3020	2915	194.61
18	A_2u	1439	1389	25.95
19	A_2u	1283	1238	0.27
20	A_2u	1145	1105	25.30
21	A_2u	578	558	0.37
22	A_2u	233	225	19.99
23	E_g	3797	3664	0.00
23	E_g	3797	3664	0.00
24	E_g	2996	2891	0.00
24	E_g	2996	2891	0.00
25	E_g	1420	1370	0.00
25	E_g	1420	1370	0.00
26	E_g	1379	1330	0.00
26	E_g	1379	1330	0.00
27	E_g	1204	1162	0.00
27	E_g	1204	1162	0.00
28	E_g	1158	1117	0.00
28	E_g	1158	1117	0.00
29	E_g	1028	992	0.00
29	E_g	1028	992	0.00
30	E_g	414	400	0.00
30	E_g	414	400	0.00
31	E_g	376	363	0.00
31	E_g	376	363	0.00
32	E_g	293	283	0.00
32	E_g	293	283	0.00
33	E_g	129	124	0.00
33	E_g	129	124	0.00
34	E_u	3798	3665	20.16
34	E_u	3798	3665	20.16
35	E_u	2984	2879	0.87
35	E_u	2984	2879	0.87
36	E_u	1418	1369	144.82
36	E_u	1418	1369	144.83
37	E_u	1358	1311	33.96
37	E_u	1358	1311	33.96
38	E_u	1197	1155	175.90
38	E_u	1197	1155	175.93
39	E_u	1156	1116	31.09
39	E_u	1156	1116	31.13
40	E_u	998	964	235.57
40	E_u	998	964	235.53
41	E_u	632	610	6.39
41	E_u	632	610	6.39
42	E_u	315	304	100.87
42	E_u	315	304	100.83
43	E_u	199	192	239.66
43	E_u	199	192	239.69
44	E_u	72	70	4.66
44	E_u	72	70	4.65

Unscaled Zero Point Vibrational Energy (zpe) 42614.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 41122.6 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 B3PW91/cc-pVDZ

A	B	C
0.03276	0.03276	0.01713

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.243
C2	0.000	-1.459	0.243
C3	1.264	0.730	0.243
C4	0.000	1.459	-0.243
C5	-1.264	-0.730	-0.243
C6	1.264	-0.730	-0.243
O7	-2.449	1.414	-0.077
O8	0.000	-2.828	-0.077
O9	2.449	1.414	-0.077
O10	0.000	2.828	0.077
O11	-2.449	-1.414	0.077
O12	2.449	-1.414	0.077
H13	-1.247	0.720	1.352
H14	0.000	-1.440	1.352
H15	1.247	0.720	1.352
H16	0.000	1.440	-1.352
H17	-1.247	-0.720	-1.352
H18	1.247	-0.720	-1.352
H19	-2.519	1.454	-1.041
H20	0.000	-2.908	-1.041
H21	2.519	1.454	-1.041
H22	0.000	2.908	1.041
H23	-2.519	-1.454	1.041
H24	2.519	-1.454	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		2.5272	2.5272	1.5378	1.5378	2.9583	1.4053	3.7883	3.7883	2.4547	2.4547	4.2898	1.1089	2.7444	2.7444	2.1548	2.1548	3.3084	1.9359	4.0592	4.0592	2.6419	2.6419	4.4395
C2	2.5272		2.5272	2.9583	1.5378	1.5378	3.7883	1.4053	3.7883	4.2898	2.4547	2.4547	2.7444	1.1089	2.7444	3.3084	2.1548	2.1548	4.0592	1.9359	4.0592	4.4395	2.6419	2.6419
C3	2.5272	2.5272		1.5378	2.9583	1.5378	3.7883	3.7883	1.4053	2.4547	4.2898	2.4547	2.7444	2.7444	1.1089	2.1548	3.3084	2.1548	4.0592	4.0592	1.9359	2.6419	4.4395	2.6419
C4	1.5378	2.9583	1.5378		2.5272	2.5272	2.4547	4.2898	2.4547	1.4053	3.7883	3.7883	2.1548	3.3084	2.1548	1.1089	2.7444	2.7444	2.6419	4.4395	2.6419	1.9359	4.0592	4.0592
C5	1.5378	1.5378	2.9583	2.5272		2.5272	2.4547	2.4547	4.2898	3.7883	1.4053	3.7883	2.1548	2.1548	3.3084	2.7444	1.1089	2.7444	2.6419	2.6419	4.4395	4.0592	1.9359	4.0592
C6	2.9583	1.5378	1.5378	2.5272	2.5272		4.2898	2.4547	2.4547	3.7883	3.7883	1.4053	3.3084	2.1548	2.1548	2.7444	2.7444	1.1089	4.4395	2.6419	2.6419	4.0592	4.0592	1.9359
O7	1.4053	3.7883	3.7883	2.4547	2.4547	4.2898		4.8974	4.8974	2.8317	2.8317	5.6571	1.9915	4.0222	4.0222	2.7608	2.7608	4.4536	0.9675	5.0601	5.0601	3.0787	3.0787	5.8435
O8	3.7883	1.4053	3.7883	4.2898	2.4547	2.4547	4.8974		4.8974	5.6571	2.8317	2.8317	4.0222	1.9915	4.0222	4.4536	2.7608	2.7608	5.0601	0.9675	5.0601	5.8435	3.0787	3.0787
O9	3.7883	3.7883	1.4053	2.4547	4.2898	2.4547	4.8974	4.8974		2.8317	5.6571	2.8317	4.0222	4.0222	1.9915	2.7608	4.4536	2.7608	5.0601	5.0601	0.9675	3.0787	5.8435	3.0787
O10	2.4547	4.2898	2.4547	1.4053	3.7883	3.7883	2.8317	5.6571	2.8317		4.8974	4.8974	2.7608	4.4536	2.7608	1.9915	4.0222	4.0222	3.0787	5.8435	3.0787	0.9675	5.0601	5.0601
O11	2.4547	2.4547	4.2898	3.7883	1.4053	3.7883	2.8317	2.8317	5.6571	4.8974		4.8974	2.7608	2.7608	4.4536	4.0222	1.9915	4.0222	3.0787	3.0787	5.8435	5.0601	0.9675	5.0601
O12	4.2898	2.4547	2.4547	3.7883	3.7883	1.4053	5.6571	2.8317	2.8317	4.8974	4.8974		4.4536	2.7608	2.7608	4.0222	4.0222	1.9915	5.8435	3.0787	3.0787	5.0601	5.0601	0.9675
H13	1.1089	2.7444	2.7444	2.1548	2.1548	3.3084	1.9915	4.0222	4.0222	2.7608	2.7608	4.4536		2.4937	2.4937	3.0626	3.0626	3.9494	2.8071	4.5212	4.5212	2.5377	2.5377	4.3590
H14	2.7444	1.1089	2.7444	3.3084	2.1548	2.1548	4.0222	1.9915	4.0222	4.4536	2.7608	2.7608	2.4937		2.4937	3.9494	3.0626	3.0626	4.5212	2.8071	4.5212	4.3590	2.5377	2.5377
H15	2.7444	2.7444	1.1089	2.1548	3.3084	2.1548	4.0222	4.0222	1.9915	2.7608	4.4536	2.7608	2.4937	2.4937		3.0626	3.9494	3.0626	4.5212	4.5212	2.8071	2.5377	4.3590	2.5377
H16	2.1548	3.3084	2.1548	1.1089	2.7444	2.7444	2.7608	4.4536	2.7608	1.9915	4.0222	4.0222	3.0626	3.9494	3.0626		2.4937	2.4937	2.5377	4.3590	2.5377	2.8071	4.5212	4.5212
H17	2.1548	2.1548	3.3084	2.7444	1.1089	2.7444	2.7608	2.7608	4.4536	4.0222	1.9915	4.0222	3.0626	3.0626	3.9494	2.4937		2.4937	2.5377	2.5377	4.3590	4.5212	2.8071	4.5212
H18	3.3084	2.1548	2.1548	2.7444	2.7444	1.1089	4.4536	2.7608	2.7608	4.0222	4.0222	1.9915	3.9494	3.0626	3.0626	2.4937	2.4937		4.3590	2.5377	2.5377	4.5212	4.5212	2.8071
H19	1.9359	4.0592	4.0592	2.6419	2.6419	4.4395	0.9675	5.0601	5.0601	3.0787	3.0787	5.8435	2.8071	4.5212	4.5212	2.5377	2.5377	4.3590		5.0371	5.0371	3.5765	3.5765	6.1776
H20	4.0592	1.9359	4.0592	4.4395	2.6419	2.6419	5.0601	0.9675	5.0601	5.8435	3.0787	3.0787	4.5212	2.8071	4.5212	4.3590	2.5377	2.5377	5.0371		5.0371	6.1776	3.5765	3.5765
H21	4.0592	4.0592	1.9359	2.6419	4.4395	2.6419	5.0601	5.0601	0.9675	3.0787	5.8435	3.0787	4.5212	4.5212	2.8071	2.5377	4.3590	2.5377	5.0371	5.0371		3.5765	6.1776	3.5765
H22	2.6419	4.4395	2.6419	1.9359	4.0592	4.0592	3.0787	5.8435	3.0787	0.9675	5.0601	5.0601	2.5377	4.3590	2.5377	2.8071	4.5212	4.5212	3.5765	6.1776	3.5765		5.0371	5.0371
H23	2.6419	2.6419	4.4395	4.0592	1.9359	4.0592	3.0787	3.0787	5.8435	5.0601	0.9675	5.0601	2.5377	2.5377	4.3590	4.5212	2.8071	4.5212	3.5765	3.5765	6.1776	5.0371		5.0371
H24	4.4395	2.6419	2.6419	4.0592	4.0592	1.9359	5.8435	3.0787	3.0787	5.0601	5.0601	0.9675	4.3590	2.5377	2.5377	4.5212	4.5212	2.8071	6.1776	3.5765	3.5765	5.0371	5.0371

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.508	C1	C4	O10	112.962
C1	C4	H16	107.911	C1	C5	C2	110.508
C1	C5	O11	112.962	C1	C5	H17	107.911
C1	O7	H19	107.928	C2	C5	O11	112.962
C2	C5	H17	107.911	C2	C6	C3	110.508
C2	C6	O12	112.962	C2	C6	H18	107.911
C2	O8	H20	107.928	C3	C4	O10	112.962
C3	C4	H16	107.911	C3	C6	O12	112.962
C3	C6	H18	107.911	C3	O9	H21	107.928
C4	C1	C5	110.508	C4	C1	O7	112.962
C4	C1	H13	107.911	C4	C3	C6	110.508
C4	C3	O9	112.962	C4	C3	H15	107.911
C4	O10	H22	107.928	C5	C1	O7	112.962
C5	C1	H13	107.911	C5	C2	C6	110.508
C5	C2	O8	112.962	C5	C2	H14	107.911
C5	O11	H23	107.928	C6	C2	O8	112.962
C6	C2	H14	107.911	C6	C3	O9	112.962
C6	C3	H15	107.911	C6	O12	H24	107.928
O7	C1	H13	104.146	O8	C2	H14	104.146
O9	C3	H15	104.146	O10	C4	H16	104.146
O11	C5	H17	104.146	O12	C6	H18	104.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.101
2	C	0.101
3	C	0.101
4	C	0.101
5	C	0.101
6	C	0.101
7	O	-0.252
8	O	-0.252
9	O	-0.252
10	O	-0.252
11	O	-0.252
12	O	-0.252
13	H	0.004
14	H	0.004
15	H	0.004
16	H	0.004
17	H	0.004
18	H	0.004
19	H	0.146
20	H	0.146
21	H	0.146
22	H	0.146
23	H	0.146
24	H	0.146

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	-81.988	0.000	0.000
y	0.000	-81.988	0.000
z	0.000	0.000	-56.017

Traceless
	x	y	z
x	-12.985	0.000	0.000
y	0.000	-12.985	0.000
z	0.000	0.000	25.971

Polar
3z²-r²	51.942
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	12.444	0.000	0.000
y	0.000	12.444	0.000
z	0.000	0.000	11.729

<r²> (average value of r²) Å²

<r²>	589.238
(<r²>)^1/2	24.274

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)