CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-687.011004
Energy at 298.15K
HF Energy	-687.011004
Nuclear repulsion energy	828.410525

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3906	3720	0.00
2	A_1g	3026	2883	0.00
3	A_1g	1442	1374	0.00
4	A_1g	1335	1271	0.00
5	A_1g	1224	1166	0.00
6	A_1g	1020	971	0.00
7	A_1g	451	430	0.00
8	A_1g	123	117	0.00
9	A_1u	1349	1285	0.00
10	A_1u	1039	990	0.00
11	A_1u	81i	77i	0.00
12	A_2g	1181	1125	0.00
13	A_2g	656	624	0.00
14	A_2g	100i	95i	0.00
15	A_2u	3904	3719	127.40
16	A_2u	3055	2910	179.13
17	A_2u	1447	1379	17.23
18	A_2u	1283	1222	0.03
19	A_2u	1166	1111	18.93
20	A_2u	1166	1110	17.78
21	A_2u	1158	1103	24.74
22	A_2u	583	556	0.24
23	A_2u	241	229	29.26
24	E_g	3904	3719	0.00
24	E_g	3904	3719	0.00
25	E_g	3033	2889	0.00
25	E_g	3033	2889	0.00
26	E_g	1426	1359	0.00
26	E_g	1426	1359	0.00
27	E_g	1400	1334	0.00
27	E_g	1400	1334	0.00
28	E_g	1205	1148	0.00
28	E_g	1205	1148	0.00
29	E_g	1169	1113	0.00
29	E_g	1169	1113	0.00
30	E_g	1035	986	0.00
30	E_g	1035	986	0.00
31	E_g	421	401	0.00
31	E_g	421	401	0.00
32	E_g	382	364	0.00
32	E_g	382	364	0.00
33	E_g	318	303	0.00
33	E_g	313	298	66.71
34	E_g	313	298	66.55
34	E_g	289	275	0.00
35	E_g	289	275	0.00
35	E_g	41	39	0.00
36	E_g	41	39	0.00
36	E_u	3904	3719	35.94
37	E_u	3904	3719	35.84
37	E_u	3021	2877	2.38
38	E_u	3021	2877	2.38
38	E_u	1427	1360	105.59
39	E_u	1427	1360	105.47
39	E_u	1369	1304	41.47
40	E_u	1369	1304	41.43
40	E_u	1206	1148	231.84
41	E_u	1205	1148	232.93
41	E_u	1008	960	239.42
42	E_u	1008	960	239.27
42	E_u	646	615	3.75
43	E_u	646	615	3.85
43	E_u	140	133	325.72
44	E_u	140	133	325.22
44	E_u	67	64	28.52
45	E_u	67	64	28.54

Unscaled Zero Point Vibrational Energy (zpe) 42849.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 40818.5 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 wB97X-D/cc-pVDZ

A	B	C
0.03280	0.03280	0.01714

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.246
C2	0.000	-1.461	0.246
C3	1.266	0.731	0.246
C4	0.000	1.461	-0.246
C5	-1.266	-0.731	-0.246
C6	1.266	-0.731	-0.246
O7	-2.454	1.417	-0.070
O8	0.000	-2.834	-0.070
O9	2.454	1.417	-0.070
O10	0.000	2.834	0.070
O11	-2.454	-1.417	0.070
O12	2.454	-1.417	0.070
H13	-1.251	0.722	1.347
H14	0.000	-1.445	1.347
H15	1.251	0.722	1.347
H16	0.000	1.445	-1.347
H17	-1.251	-0.722	-1.347
H18	1.251	-0.722	-1.347
H19	-2.554	1.474	-1.026
H20	0.000	-2.949	-1.026
H21	2.554	1.474	-1.026
H22	0.000	2.949	1.026
H23	-2.554	-1.474	1.026
H24	2.554	-1.474	1.026

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		2.5313	2.5313	1.5422	1.5422	2.9641	1.4082	3.7957	3.7957	2.4608	2.4608	4.2988	1.1006	2.7471	2.7471	2.1563	2.1563	3.3144	1.9571	4.0937	4.0937	2.6701	2.6701	4.4786
C2	2.5313		2.5313	2.9641	1.5422	1.5422	3.7957	1.4082	3.7957	4.2988	2.4608	2.4608	2.7471	1.1006	2.7471	3.3144	2.1563	2.1563	4.0937	1.9571	4.0937	4.4786	2.6701	2.6701
C3	2.5313	2.5313		1.5422	2.9641	1.5422	3.7957	3.7957	1.4082	2.4608	4.2988	2.4608	2.7471	2.7471	1.1006	2.1563	3.3144	2.1563	4.0937	4.0937	1.9571	2.6701	4.4786	2.6701
C4	1.5422	2.9641	1.5422		2.5313	2.5313	2.4608	4.2988	2.4608	1.4082	3.7957	3.7957	2.1563	3.3144	2.1563	1.1006	2.7471	2.7471	2.6701	4.4786	2.6701	1.9571	4.0937	4.0937
C5	1.5422	1.5422	2.9641	2.5313		2.5313	2.4608	2.4608	4.2988	3.7957	1.4082	3.7957	2.1563	2.1563	3.3144	2.7471	1.1006	2.7471	2.6701	2.6701	4.4786	4.0937	1.9571	4.0937
C6	2.9641	1.5422	1.5422	2.5313	2.5313		4.2988	2.4608	2.4608	3.7957	3.7957	1.4082	3.3144	2.1563	2.1563	2.7471	2.7471	1.1006	4.4786	2.6701	2.6701	4.0937	4.0937	1.9571
O7	1.4082	3.7957	3.7957	2.4608	2.4608	4.2988		4.9081	4.9081	2.8371	2.8371	5.6691	1.9838	4.0273	4.0273	2.7666	2.7666	4.4652	0.9629	5.0985	5.0985	3.0935	3.0935	5.8854
O8	3.7957	1.4082	3.7957	4.2988	2.4608	2.4608	4.9081		4.9081	5.6691	2.8371	2.8371	4.0273	1.9838	4.0273	4.4652	2.7666	2.7666	5.0985	0.9629	5.0985	5.8854	3.0935	3.0935
O9	3.7957	3.7957	1.4082	2.4608	4.2988	2.4608	4.9081	4.9081		2.8371	5.6691	2.8371	4.0273	4.0273	1.9838	2.7666	4.4652	2.7666	5.0985	5.0985	0.9629	3.0935	5.8854	3.0935
O10	2.4608	4.2988	2.4608	1.4082	3.7957	3.7957	2.8371	5.6691	2.8371		4.9081	4.9081	2.7666	4.4652	2.7666	1.9838	4.0273	4.0273	3.0935	5.8854	3.0935	0.9629	5.0985	5.0985
O11	2.4608	2.4608	4.2988	3.7957	1.4082	3.7957	2.8371	2.8371	5.6691	4.9081		4.9081	2.7666	2.7666	4.4652	4.0273	1.9838	4.0273	3.0935	3.0935	5.8854	5.0985	0.9629	5.0985
O12	4.2988	2.4608	2.4608	3.7957	3.7957	1.4082	5.6691	2.8371	2.8371	4.9081	4.9081		4.4652	2.7666	2.7666	4.0273	4.0273	1.9838	5.8854	3.0935	3.0935	5.0985	5.0985	0.9629
H13	1.1006	2.7471	2.7471	2.1563	2.1563	3.3144	1.9838	4.0273	4.0273	2.7666	2.7666	4.4652		2.5028	2.5028	3.0566	3.0566	3.9506	2.8090	4.5468	4.5468	2.5740	2.5740	4.4054
H14	2.7471	1.1006	2.7471	3.3144	2.1563	2.1563	4.0273	1.9838	4.0273	4.4652	2.7666	2.7666	2.5028		2.5028	3.9506	3.0566	3.0566	4.5468	2.8090	4.5468	4.4054	2.5740	2.5740
H15	2.7471	2.7471	1.1006	2.1563	3.3144	2.1563	4.0273	4.0273	1.9838	2.7666	4.4652	2.7666	2.5028	2.5028		3.0566	3.9506	3.0566	4.5468	4.5468	2.8090	2.5740	4.4054	2.5740
H16	2.1563	3.3144	2.1563	1.1006	2.7471	2.7471	2.7666	4.4652	2.7666	1.9838	4.0273	4.0273	3.0566	3.9506	3.0566		2.5028	2.5028	2.5740	4.4054	2.5740	2.8090	4.5468	4.5468
H17	2.1563	2.1563	3.3144	2.7471	1.1006	2.7471	2.7666	2.7666	4.4652	4.0273	1.9838	4.0273	3.0566	3.0566	3.9506	2.5028		2.5028	2.5740	2.5740	4.4054	4.5468	2.8090	4.5468
H18	3.3144	2.1563	2.1563	2.7471	2.7471	1.1006	4.4652	2.7666	2.7666	4.0273	4.0273	1.9838	3.9506	3.0566	3.0566	2.5028	2.5028		4.4054	2.5740	2.5740	4.5468	4.5468	2.8090
H19	1.9571	4.0937	4.0937	2.6701	2.6701	4.4786	0.9629	5.0985	5.0985	3.0935	3.0935	5.8854	2.8090	4.5468	4.5468	2.5740	2.5740	4.4054		5.1074	5.1074	3.5922	3.5922	6.2442
H20	4.0937	1.9571	4.0937	4.4786	2.6701	2.6701	5.0985	0.9629	5.0985	5.8854	3.0935	3.0935	4.5468	2.8090	4.5468	4.4054	2.5740	2.5740	5.1074		5.1074	6.2442	3.5922	3.5922
H21	4.0937	4.0937	1.9571	2.6701	4.4786	2.6701	5.0985	5.0985	0.9629	3.0935	5.8854	3.0935	4.5468	4.5468	2.8090	2.5740	4.4054	2.5740	5.1074	5.1074		3.5922	6.2442	3.5922
H22	2.6701	4.4786	2.6701	1.9571	4.0937	4.0937	3.0935	5.8854	3.0935	0.9629	5.0985	5.0985	2.5740	4.4054	2.5740	2.8090	4.5468	4.5468	3.5922	6.2442	3.5922		5.1074	5.1074
H23	2.6701	2.6701	4.4786	4.0937	1.9571	4.0937	3.0935	3.0935	5.8854	5.0985	0.9629	5.0985	2.5740	2.5740	4.4054	4.5468	2.8090	4.5468	3.5922	3.5922	6.2442	5.1074		5.1074
H24	4.4786	2.6701	2.6701	4.0937	4.0937	1.9571	5.8854	3.0935	3.0935	5.0985	5.0985	0.9629	4.4054	2.5740	2.5740	4.5468	4.5468	2.8090	6.2442	3.5922	3.5922	5.1074	5.1074

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.304	C1	C4	O10	112.957
C1	C4	H16	108.195	C1	C5	C2	110.304
C1	C5	O11	112.957	C1	C5	H17	108.195
C1	O7	H19	109.834	C2	C5	O11	112.957
C2	C5	H17	108.195	C2	C6	C3	110.304
C2	C6	O12	112.957	C2	C6	H18	108.195
C2	O8	H20	109.834	C3	C4	O10	112.957
C3	C4	H16	108.195	C3	C6	O12	112.957
C3	C6	H18	108.195	C3	O9	H21	109.834
C4	C1	C5	110.304	C4	C1	O7	112.957
C4	C1	H13	108.195	C4	C3	C6	110.304
C4	C3	O9	112.957	C4	C3	H15	108.195
C4	O10	H22	109.834	C5	C1	O7	112.957
C5	C1	H13	108.195	C5	C2	C6	110.304
C5	C2	O8	112.957	C5	C2	H14	108.195
C5	O11	H23	109.834	C6	C2	O8	112.957
C6	C2	H14	108.195	C6	C3	O9	112.957
C6	C3	H15	108.195	C6	O12	H24	109.834
O7	C1	H13	103.829	O8	C2	H14	103.829
O9	C3	H15	103.829	O10	C4	H16	103.829
O11	C5	H17	103.829	O12	C6	H18	103.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.042
2	C	-0.042
3	C	-0.042
4	C	-0.042
5	C	-0.042
6	C	-0.042
7	O	-0.455
8	O	-0.455
9	O	-0.455
10	O	-0.455
11	O	-0.455
12	O	-0.455
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141
18	H	0.141
19	H	0.357
20	H	0.357
21	H	0.357
22	H	0.357
23	H	0.357
24	H	0.357

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	-87.007	0.000	0.000
y	0.000	-87.007	0.000
z	0.000	0.000	-56.223

Traceless
	x	y	z
x	-15.392	0.000	0.000
y	0.000	-15.392	0.000
z	0.000	0.000	30.784

Polar
3z²-r²	61.568
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	14.358	0.000	0.000
y	0.000	14.357	0.004
z	0.000	0.004	12.330

<r²> (average value of r²) Å²

<r²>	591.322
(<r²>)^1/2	24.317

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)