CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-683.345268
Energy at 298.15K
HF Energy	-683.345268
Nuclear repulsion energy	833.981791

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4174	3767	0.00
2	A_1g	3162	2854	0.00
3	A_1g	1584	1430	0.00
4	A_1g	1442	1302	0.00
5	A_1g	1314	1186	0.00
6	A_1g	1103	995	0.00
7	A_1g	477	431	0.00
8	A_1g	134	121	0.00
9	A_1u	1499	1353	0.00
10	A_1u	1134	1023	0.00
11	A_1u	355	320	0.00
12	A_1u	69	62	0.00
13	A_2g	1286	1161	0.00
14	A_2g	700	631	0.00
15	A_2g	0i	0i	0.00
16	A_2u	4172	3765	212.06
17	A_2u	3192	2881	246.81
18	A_2u	1573	1420	20.32
19	A_2u	1381	1246	0.05
20	A_2u	1251	1130	32.29
21	A_2u	624	563	0.13
22	A_2u	259	234	29.88
23	E_g	4172	3765	0.00
23	E_g	4172	3765	0.00
24	E_g	3163	2855	0.00
24	E_g	3163	2855	0.00
25	E_g	1563	1411	0.00
25	E_g	1563	1411	0.00
26	E_g	1536	1387	0.00
26	E_g	1536	1387	0.00
27	E_g	1298	1172	0.00
27	E_g	1298	1172	0.00
28	E_g	1270	1146	0.00
28	E_g	1270	1146	0.00
29	E_g	1115	1006	0.00
29	E_g	1115	1006	0.00
30	E_g	446	402	0.00
30	E_g	446	402	0.00
31	E_g	414	373	0.00
31	E_g	414	373	0.00
32	E_g	321	290	0.00
32	E_g	321	290	0.00
33	E_g	107	97	0.00
33	E_g	107	97	0.00
34	E_u	4172	3766	29.87
34	E_u	4172	3766	29.87
35	E_u	3150	2844	0.52
35	E_u	3150	2844	0.52
36	E_u	1568	1415	131.77
36	E_u	1568	1415	131.77
37	E_u	1484	1339	98.36
37	E_u	1484	1339	98.36
38	E_u	1311	1184	222.77
38	E_u	1311	1184	222.77
39	E_u	1254	1131	16.06
39	E_u	1254	1131	16.06
40	E_u	1090	984	309.70
40	E_u	1090	984	309.70
41	E_u	685	619	6.08
41	E_u	685	619	6.08
42	E_u	335	303	81.14
42	E_u	335	303	81.14
43	E_u	176	159	352.27
43	E_u	176	159	352.27
44	E_u	80	73	19.97
44	E_u	80	73	19.97

Unscaled Zero Point Vibrational Energy (zpe) 46151.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 41656.1 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/6-31G**

A	B	C
0.03319	0.03319	0.01737

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

Geometric Data calculated at HF/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.241
C2	0.000	-1.456	0.241
C3	1.261	0.728	0.241
C4	0.000	1.456	-0.241
C5	-1.261	-0.728	-0.241
C6	1.261	-0.728	-0.241
O7	-2.428	1.402	-0.104
O8	0.000	-2.803	-0.104
O9	2.428	1.402	-0.104
O10	0.000	2.803	0.104
O11	-2.428	-1.402	0.104
O12	2.428	-1.402	0.104
H13	-1.256	0.725	1.332
H14	0.000	-1.451	1.332
H15	1.256	0.725	1.332
H16	0.000	1.451	-1.332
H17	-1.256	-0.725	-1.332
H18	1.256	-0.725	-1.332
H19	-2.519	1.454	-1.042
H20	0.000	-2.908	-1.042
H21	2.519	1.454	-1.042
H22	0.000	2.908	1.042
H23	-2.519	-1.454	1.042
H24	2.519	-1.454	1.042

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		2.5222	2.5222	1.5341	1.5341	2.9521	1.3906	3.7656	3.7656	2.4322	2.4322	4.2616	1.0904	2.7434	2.7434	2.1417	2.1417	3.3052	1.9379	4.0571	4.0571	2.6428	2.6428	4.4372
C2	2.5222		2.5222	2.9521	1.5341	1.5341	3.7656	1.3906	3.7656	4.2616	2.4322	2.4322	2.7434	1.0904	2.7434	3.3052	2.1417	2.1417	4.0571	1.9379	4.0571	4.4372	2.6428	2.6428
C3	2.5222	2.5222		1.5341	2.9521	1.5341	3.7656	3.7656	1.3906	2.4322	4.2616	2.4322	2.7434	2.7434	1.0904	2.1417	3.3052	2.1417	4.0571	4.0571	1.9379	2.6428	4.4372	2.6428
C4	1.5341	2.9521	1.5341		2.5222	2.5222	2.4322	4.2616	2.4322	1.3906	3.7656	3.7656	2.1417	3.3052	2.1417	1.0904	2.7434	2.7434	2.6428	4.4372	2.6428	1.9379	4.0571	4.0571
C5	1.5341	1.5341	2.9521	2.5222		2.5222	2.4322	2.4322	4.2616	3.7656	1.3906	3.7656	2.1417	2.1417	3.3052	2.7434	1.0904	2.7434	2.6428	2.6428	4.4372	4.0571	1.9379	4.0571
C6	2.9521	1.5341	1.5341	2.5222	2.5222		4.2616	2.4322	2.4322	3.7656	3.7656	1.3906	3.3052	2.1417	2.1417	2.7434	2.7434	1.0904	4.4372	2.6428	2.6428	4.0571	4.0571	1.9379
O7	1.3906	3.7656	3.7656	2.4322	2.4322	4.2616		4.8554	4.8554	2.8110	2.8110	5.6104	1.9724	4.0114	4.0113	2.7209	2.7209	4.4276	0.9438	5.0347	5.0347	3.0784	3.0784	5.8253
O8	3.7656	1.3906	3.7656	4.2616	2.4322	2.4322	4.8554		4.8554	5.6104	2.8110	2.8110	4.0113	1.9724	4.0113	4.4276	2.7209	2.7209	5.0347	0.9438	5.0347	5.8253	3.0784	3.0784
O9	3.7656	3.7656	1.3906	2.4322	4.2616	2.4322	4.8554	4.8554		2.8110	5.6104	2.8110	4.0113	4.0114	1.9724	2.7209	4.4276	2.7209	5.0347	5.0347	0.9438	3.0784	5.8253	3.0784
O10	2.4322	4.2616	2.4322	1.3906	3.7656	3.7656	2.8110	5.6104	2.8110		4.8554	4.8554	2.7209	4.4276	2.7209	1.9724	4.0113	4.0113	3.0784	5.8253	3.0784	0.9438	5.0347	5.0347
O11	2.4322	2.4322	4.2616	3.7656	1.3906	3.7656	2.8110	2.8110	5.6104	4.8554		4.8554	2.7209	2.7209	4.4276	4.0114	1.9724	4.0113	3.0784	3.0784	5.8253	5.0347	0.9438	5.0347
O12	4.2616	2.4322	2.4322	3.7656	3.7656	1.3906	5.6104	2.8110	2.8110	4.8554	4.8554		4.4276	2.7209	2.7209	4.0114	4.0113	1.9724	5.8253	3.0784	3.0784	5.0347	5.0347	0.9438
H13	1.0904	2.7434	2.7434	2.1417	2.1417	3.3052	1.9724	4.0113	4.0113	2.7209	2.7209	4.4276		2.5128	2.5128	3.0329	3.0329	3.9386	2.7854	4.5184	4.5184	2.5352	2.5352	4.3686
H14	2.7434	1.0904	2.7434	3.3052	2.1417	2.1417	4.0114	1.9724	4.0114	4.4276	2.7209	2.7209	2.5128		2.5128	3.9386	3.0329	3.0329	4.5184	2.7854	4.5184	4.3686	2.5352	2.5352
H15	2.7434	2.7434	1.0904	2.1417	3.3052	2.1417	4.0113	4.0113	1.9724	2.7209	4.4276	2.7209	2.5128	2.5128		3.0329	3.9386	3.0329	4.5184	4.5184	2.7854	2.5352	4.3686	2.5352
H16	2.1417	3.3052	2.1417	1.0904	2.7434	2.7434	2.7209	4.4276	2.7209	1.9724	4.0114	4.0114	3.0329	3.9386	3.0329		2.5128	2.5128	2.5352	4.3686	2.5352	2.7854	4.5184	4.5184
H17	2.1417	2.1417	3.3052	2.7434	1.0904	2.7434	2.7209	2.7209	4.4276	4.0113	1.9724	4.0113	3.0329	3.0329	3.9386	2.5128		2.5128	2.5352	2.5352	4.3686	4.5184	2.7854	4.5184
H18	3.3052	2.1417	2.1417	2.7434	2.7434	1.0904	4.4276	2.7209	2.7209	4.0113	4.0113	1.9724	3.9386	3.0329	3.0329	2.5128	2.5128		4.3686	2.5352	2.5352	4.5184	4.5184	2.7854
H19	1.9379	4.0571	4.0571	2.6428	2.6428	4.4372	0.9438	5.0347	5.0347	3.0784	3.0784	5.8253	2.7854	4.5184	4.5184	2.5352	2.5352	4.3686		5.0372	5.0372	3.5778	3.5778	6.1785
H20	4.0571	1.9379	4.0571	4.4372	2.6428	2.6428	5.0347	0.9438	5.0347	5.8253	3.0784	3.0784	4.5184	2.7854	4.5184	4.3686	2.5352	2.5352	5.0372		5.0372	6.1785	3.5778	3.5778
H21	4.0571	4.0571	1.9379	2.6428	4.4372	2.6428	5.0347	5.0347	0.9438	3.0784	5.8253	3.0784	4.5184	4.5184	2.7854	2.5352	4.3686	2.5352	5.0372	5.0372		3.5778	6.1785	3.5778
H22	2.6428	4.4372	2.6428	1.9379	4.0571	4.0571	3.0784	5.8253	3.0784	0.9438	5.0347	5.0347	2.5352	4.3686	2.5352	2.7854	4.5184	4.5184	3.5778	6.1785	3.5778		5.0372	5.0372
H23	2.6428	2.6428	4.4372	4.0571	1.9379	4.0571	3.0784	3.0784	5.8253	5.0347	0.9438	5.0347	2.5352	2.5352	4.3686	4.5184	2.7854	4.5184	3.5778	3.5778	6.1785	5.0372		5.0372
H24	4.4372	2.6428	2.6428	4.0571	4.0571	1.9379	5.8253	3.0784	3.0784	5.0347	5.0347	0.9438	4.3686	2.5352	2.5352	4.5184	4.5184	2.7854	6.1785	3.5778	3.5778	5.0372	5.0372

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.580	C1	C4	O10	112.434
C1	C4	H16	108.196	C1	C5	C2	110.580
C1	C5	O11	112.434	C1	C5	H17	108.196
C1	O7	H19	110.763	C2	C5	O11	112.434
C2	C5	H17	108.196	C2	C6	C3	110.580
C2	C6	O12	112.434	C2	C6	H18	108.196
C2	O8	H20	110.763	C3	C4	O10	112.434
C3	C4	H16	108.196	C3	C6	O12	112.434
C3	C6	H18	108.196	C3	O9	H21	110.763
C4	C1	C5	110.580	C4	C1	O7	112.434
C4	C1	H13	108.196	C4	C3	C6	110.580
C4	C3	O9	112.434	C4	C3	H15	108.196
C4	O10	H22	110.763	C5	C1	O7	112.434
C5	C1	H13	108.196	C5	C2	C6	110.580
C5	C2	O8	112.434	C5	C2	H14	108.196
C5	O11	H23	110.763	C6	C2	O8	112.434
C6	C2	H14	108.196	C6	C3	O9	112.434
C6	C3	H15	108.196	C6	O12	H24	110.763
O7	C1	H13	104.663	O8	C2	H14	104.663
O9	C3	H15	104.663	O10	C4	H16	104.663
O11	C5	H17	104.663	O12	C6	H18	104.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	0.195
3	C	0.195
4	C	0.195
5	C	0.195
6	C	0.195
7	O	-0.635
8	O	-0.635
9	O	-0.635
10	O	-0.635
11	O	-0.635
12	O	-0.635
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.103
19	H	0.337
20	H	0.337
21	H	0.337
22	H	0.337
23	H	0.337
24	H	0.337

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	-85.776	0.000	0.000
y	0.000	-85.776	0.000
z	0.000	0.000	-54.691

Traceless
	x	y	z
x	-15.543	0.000	0.000
y	0.000	-15.543	0.000
z	0.000	0.000	31.086

Polar
3z²-r²	62.172
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	10.992	0.000	0.000
y	0.000	10.992	0.000
z	0.000	0.000	10.620

<r²> (average value of r²) Å²

<r²>	583.780
(<r²>)^1/2	24.162

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)