CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-677.984392
Energy at 298.15K	-677.999683
HF Energy	-677.984392
Nuclear repulsion energy	800.315141

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3689	3292	0.00
2	A_1g	3308	2952	0.00
3	A_1g	1594	1423	0.00
4	A_1g	1464	1306	0.00
5	A_1g	1169	1043	0.00
6	A_1g	1026	915	0.00
7	A_1g	434	387	0.00
8	A_1g	112	100	0.00
9	A_1u	1442	1287	0.00
10	A_1u	1034	922	0.00
11	A_1u	353	315	0.00
12	A_1u	217	194	0.00
13	A_2g	1250	1116	0.00
14	A_2g	619	552	0.00
15	A_2g	282	252	0.00
16	A_2u	3693	3296	169.25
17	A_2u	3326	2968	28.74
18	A_2u	1600	1428	24.73
19	A_2u	1396	1246	0.38
20	A_2u	1170	1044	21.06
21	A_2u	552	493	1.20
22	A_2u	228	203	12.75
23	E_g	3692	3295	0.00
23	E_g	3692	3295	0.00
24	E_g	3318	2961	0.00
24	E_g	3318	2961	0.00
25	E_g	1593	1422	0.00
25	E_g	1593	1422	0.00
26	E_g	1470	1312	0.00
26	E_g	1470	1312	0.00
27	E_g	1329	1186	0.00
27	E_g	1329	1186	0.00
28	E_g	1145	1022	0.00
28	E_g	1145	1022	0.00
29	E_g	1036	924	0.00
29	E_g	1036	924	0.00
30	E_g	424	379	0.00
30	E_g	424	379	0.00
31	E_g	357	318	0.00
31	E_g	357	318	0.00
32	E_g	328	293	0.00
32	E_g	328	293	0.00
33	E_g	196	175	0.00
33	E_g	196	175	0.00
34	E_u	3690	3293	3.40
34	E_u	3690	3293	3.40
35	E_u	3310	2954	0.04
35	E_u	3310	2954	0.04
36	E_u	1588	1417	94.62
36	E_u	1588	1417	94.61
37	E_u	1469	1311	0.83
37	E_u	1469	1311	0.83
38	E_u	1286	1148	0.13
38	E_u	1286	1148	0.13
39	E_u	1146	1022	47.23
39	E_u	1146	1022	47.23
40	E_u	1003	895	45.60
40	E_u	1003	895	45.61
41	E_u	627	559	7.42
41	E_u	627	559	7.42
42	E_u	336	300	220.95
42	E_u	336	300	220.93
43	E_u	249	223	10.67
43	E_u	249	223	10.67
44	E_u	72	64	0.96
44	E_u	72	64	0.96

Unscaled Zero Point Vibrational Energy (zpe) 44641.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 39838.0 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 B3LYP/STO-3G

A	B	C
0.03060	0.03060	0.01599

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.304	0.753	0.266
C2	0.000	-1.506	0.266
C3	1.304	0.753	0.266
C4	0.000	1.506	-0.266
C5	-1.304	-0.753	-0.266
C6	1.304	-0.753	-0.266
O7	-2.541	1.467	-0.049
O8	0.000	-2.934	-0.049
O9	2.541	1.467	-0.049
O10	0.000	2.934	0.049
O11	-2.541	-1.467	0.049
O12	2.541	-1.467	0.049
H13	-1.266	0.731	1.378
H14	0.000	-1.462	1.378
H15	1.266	0.731	1.378
H16	0.000	1.462	-1.378
H17	-1.266	-0.731	-1.378
H18	1.266	-0.731	-1.378
H19	-2.535	1.463	-1.077
H20	0.000	-2.927	-1.077
H21	2.535	1.463	-1.077
H22	0.000	2.927	1.077
H23	-2.535	-1.463	1.077
H24	2.535	-1.463	1.077

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		2.6081	2.6081	1.5967	1.5967	3.0581	1.4628	3.9237	3.9237	2.5508	2.5508	4.4455	1.1129	2.8003	2.8003	2.2143	2.2143	3.3921	1.9549	4.1283	4.1283	2.6616	2.6616	4.5061
C2	2.6081		2.6081	3.0581	1.5967	1.5967	3.9237	1.4628	3.9237	4.4455	2.5508	2.5508	2.8003	1.1129	2.8003	3.3921	2.2143	2.2143	4.1283	1.9549	4.1283	4.5061	2.6616	2.6616
C3	2.6081	2.6081		1.5967	3.0581	1.5967	3.9237	3.9237	1.4628	2.5508	4.4455	2.5508	2.8003	2.8003	1.1129	2.2143	3.3921	2.2143	4.1283	4.1283	1.9549	2.6616	4.5061	2.6616
C4	1.5967	3.0581	1.5967		2.6081	2.6081	2.5508	4.4455	2.5508	1.4628	3.9237	3.9237	2.2143	3.3921	2.2143	1.1129	2.8003	2.8003	2.6616	4.5061	2.6616	1.9549	4.1283	4.1283
C5	1.5967	1.5967	3.0581	2.6081		2.6081	2.5508	2.5508	4.4455	3.9237	1.4628	3.9237	2.2143	2.2143	3.3921	2.8003	1.1129	2.8003	2.6616	2.6616	4.5061	4.1283	1.9549	4.1283
C6	3.0581	1.5967	1.5967	2.6081	2.6081		4.4455	2.5508	2.5508	3.9237	3.9237	1.4628	3.3921	2.2143	2.2143	2.8003	2.8003	1.1129	4.5061	2.6616	2.6616	4.1283	4.1283	1.9549
O7	1.4628	3.9237	3.9237	2.5508	2.5508	4.4455		5.0825	5.0825	2.9360	2.9360	5.8696	2.0504	4.1317	4.1317	2.8677	2.8677	4.5925	1.0283	5.1789	5.1789	3.1394	3.1394	5.9682
O8	3.9237	1.4628	3.9237	4.4455	2.5508	2.5508	5.0825		5.0825	5.8696	2.9360	2.9360	4.1317	2.0504	4.1317	4.5925	2.8677	2.8677	5.1789	1.0283	5.1789	5.9682	3.1394	3.1394
O9	3.9237	3.9237	1.4628	2.5508	4.4455	2.5508	5.0825	5.0825		2.9360	5.8696	2.9360	4.1317	4.1317	2.0504	2.8677	4.5925	2.8677	5.1789	5.1789	1.0283	3.1394	5.9682	3.1394
O10	2.5508	4.4455	2.5508	1.4628	3.9237	3.9237	2.9360	5.8696	2.9360		5.0825	5.0825	2.8677	4.5925	2.8677	2.0504	4.1317	4.1317	3.1394	5.9682	3.1394	1.0283	5.1789	5.1789
O11	2.5508	2.5508	4.4455	3.9237	1.4628	3.9237	2.9360	2.9360	5.8696	5.0825		5.0825	2.8677	2.8677	4.5925	4.1317	2.0504	4.1317	3.1394	3.1394	5.9682	5.1789	1.0283	5.1789
O12	4.4455	2.5508	2.5508	3.9237	3.9237	1.4628	5.8696	2.9360	2.9360	5.0825	5.0825		4.5925	2.8677	2.8677	4.1317	4.1317	2.0504	5.9682	3.1394	3.1394	5.1789	5.1789	1.0283
H13	1.1129	2.8003	2.8003	2.2143	2.2143	3.3921	2.0504	4.1317	4.1317	2.8677	2.8677	4.5925		2.5317	2.5317	3.1190	3.1190	4.0172	2.8587	4.5832	4.5832	2.5523	2.5523	4.3985
H14	2.8003	1.1129	2.8003	3.3921	2.2143	2.2143	4.1317	2.0504	4.1317	4.5925	2.8677	2.8677	2.5317		2.5317	4.0172	3.1190	3.1190	4.5832	2.8587	4.5832	4.3985	2.5523	2.5523
H15	2.8003	2.8003	1.1129	2.2143	3.3921	2.2143	4.1317	4.1317	2.0504	2.8677	4.5925	2.8677	2.5317	2.5317		3.1190	4.0172	3.1190	4.5832	4.5832	2.8587	2.5523	4.3985	2.5523
H16	2.2143	3.3921	2.2143	1.1129	2.8003	2.8003	2.8677	4.5925	2.8677	2.0504	4.1317	4.1317	3.1190	4.0172	3.1190		2.5317	2.5317	2.5523	4.3985	2.5523	2.8587	4.5832	4.5832
H17	2.2143	2.2143	3.3921	2.8003	1.1129	2.8003	2.8677	2.8677	4.5925	4.1317	2.0504	4.1317	3.1190	3.1190	4.0172	2.5317		2.5317	2.5523	2.5523	4.3985	4.5832	2.8587	4.5832
H18	3.3921	2.2143	2.2143	2.8003	2.8003	1.1129	4.5925	2.8677	2.8677	4.1317	4.1317	2.0504	4.0172	3.1190	3.1190	2.5317	2.5317		4.3985	2.5523	2.5523	4.5832	4.5832	2.8587
H19	1.9549	4.1283	4.1283	2.6616	2.6616	4.5061	1.0283	5.1789	5.1789	3.1394	3.1394	5.9682	2.8587	4.5832	4.5832	2.5523	2.5523	4.3985		5.0690	5.0690	3.6341	3.6341	6.2371
H20	4.1283	1.9549	4.1283	4.5061	2.6616	2.6616	5.1789	1.0283	5.1789	5.9682	3.1394	3.1394	4.5832	2.8587	4.5832	4.3985	2.5523	2.5523	5.0690		5.0690	6.2371	3.6341	3.6341
H21	4.1283	4.1283	1.9549	2.6616	4.5061	2.6616	5.1789	5.1789	1.0283	3.1394	5.9682	3.1394	4.5832	4.5832	2.8587	2.5523	4.3985	2.5523	5.0690	5.0690		3.6341	6.2371	3.6341
H22	2.6616	4.5061	2.6616	1.9549	4.1283	4.1283	3.1394	5.9682	3.1394	1.0283	5.1789	5.1789	2.5523	4.3985	2.5523	2.8587	4.5832	4.5832	3.6341	6.2371	3.6341		5.0690	5.0690
H23	2.6616	2.6616	4.5061	4.1283	1.9549	4.1283	3.1394	3.1394	5.9682	5.1789	1.0283	5.1789	2.5523	2.5523	4.3985	4.5832	2.8587	4.5832	3.6341	3.6341	6.2371	5.0690		5.0690
H24	4.5061	2.6616	2.6616	4.1283	4.1283	1.9549	5.9682	3.1394	3.1394	5.1789	5.1789	1.0283	4.3985	2.5523	2.5523	4.5832	4.5832	2.8587	6.2371	3.6341	3.6341	5.0690	5.0690

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.511	C1	C4	O10	112.890
C1	C4	H16	108.283	C1	C5	C2	109.511
C1	C5	O11	112.890	C1	C5	H17	108.283
C1	O7	H19	101.983	C2	C5	O11	112.890
C2	C5	H17	108.283	C2	C6	C3	109.511
C2	C6	O12	112.890	C2	C6	H18	108.283
C2	O8	H20	101.983	C3	C4	O10	112.890
C3	C4	H16	108.283	C3	C6	O12	112.890
C3	C6	H18	108.283	C3	O9	H21	101.983
C4	C1	C5	109.511	C4	C1	O7	112.890
C4	C1	H13	108.283	C4	C3	C6	109.511
C4	C3	O9	112.890	C4	C3	H15	108.283
C4	O10	H22	101.983	C5	C1	O7	112.890
C5	C1	H13	108.283	C5	C2	C6	109.511
C5	C2	O8	112.890	C5	C2	H14	108.283
C5	O11	H23	101.983	C6	C2	O8	112.890
C6	C2	H14	108.283	C6	C3	O9	112.890
C6	C3	H15	108.283	C6	O12	H24	101.983
O7	C1	H13	104.690	O8	C2	H14	104.690
O9	C3	H15	104.690	O10	C4	H16	104.690
O11	C5	H17	104.690	O12	C6	H18	104.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.003
3	C	0.003
4	C	0.003
5	C	0.003
6	C	0.003
7	O	-0.235
8	O	-0.235
9	O	-0.235
10	O	-0.235
11	O	-0.235
12	O	-0.235
13	H	0.062
14	H	0.062
15	H	0.062
16	H	0.062
17	H	0.062
18	H	0.062
19	H	0.170
20	H	0.170
21	H	0.170
22	H	0.170
23	H	0.170
24	H	0.170

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	-77.049	0.000	0.000
y	0.000	-77.049	0.000
z	0.000	0.000	-53.804

Traceless
	x	y	z
x	-11.622	0.000	0.000
y	0.000	-11.622	0.000
z	0.000	0.000	23.245

Polar
3z²-r²	46.490
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	8.161	0.000	0.000
y	0.000	8.161	0.000
z	0.000	0.000	7.666

<r²> (average value of r²) Å²

<r²>	623.436
(<r²>)^1/2	24.969

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)