CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-683.394476
Energy at 298.15K
HF Energy	-683.394476
Nuclear repulsion energy	834.701862

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4168	3774	0.00
2	A_1g	3139	2842	0.00
3	A_1g	1576	1427	0.00
4	A_1g	1446	1309	0.00
5	A_1g	1304	1181	0.00
6	A_1g	1100	996	0.00
7	A_1g	475	430	0.00
8	A_1g	131	119	0.00
9	A_1u	1489	1348	0.00
10	A_1u	1131	1024	0.00
11	A_1u	343	310	0.00
12	A_1u	36i	32i	0.00
13	A_2g	1279	1158	0.00
14	A_2g	694	628	0.00
15	A_2g	47	42	0.00
16	A_2u	4166	3772	203.87
17	A_2u	3172	2872	232.68
18	A_2u	1567	1419	14.02
19	A_2u	1377	1247	0.09
20	A_2u	1248	1130	34.60
21	A_2u	621	562	0.10
22	A_2u	257	233	24.77
23	E_g	4165	3772	0.00
23	E_g	4165	3772	0.00
24	E_g	3141	2844	0.00
24	E_g	3141	2844	0.00
25	E_g	1555	1408	0.00
25	E_g	1555	1408	0.00
26	E_g	1530	1386	0.00
26	E_g	1530	1386	0.00
27	E_g	1297	1174	0.00
27	E_g	1297	1174	0.00
28	E_g	1265	1146	0.00
28	E_g	1265	1146	0.00
29	E_g	1110	1005	0.00
29	E_g	1110	1005	0.00
30	E_g	442	400	0.00
30	E_g	442	400	0.00
31	E_g	413	374	0.00
31	E_g	413	374	0.00
32	E_g	310	281	0.00
32	E_g	310	281	0.00
33	E_g	90	81	0.00
33	E_g	90	81	0.00
34	E_u	4166	3772	36.86
34	E_u	4166	3772	36.86
35	E_u	3128	2832	0.96
35	E_u	3128	2832	0.96
36	E_u	1561	1413	136.98
36	E_u	1561	1413	136.98
37	E_u	1482	1342	85.80
37	E_u	1482	1342	85.80
38	E_u	1308	1185	186.80
38	E_u	1308	1185	186.80
39	E_u	1248	1130	22.33
39	E_u	1248	1130	22.33
40	E_u	1086	983	283.31
40	E_u	1086	983	283.31
41	E_u	680	616	5.46
41	E_u	680	616	5.46
42	E_u	332	300	62.00
42	E_u	332	300	62.00
43	E_u	169	153	314.06
43	E_u	169	153	314.06
44	E_u	77	70	20.22
44	E_u	77	70	20.22

Unscaled Zero Point Vibrational Energy (zpe) 45899.9 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 41562.3 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(2df,p)

A	B	C
0.03324	0.03324	0.01740

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.239
C2	0.000	-1.457	0.239
C3	1.261	0.728	0.239
C4	0.000	1.457	-0.239
C5	-1.261	-0.728	-0.239
C6	1.261	-0.728	-0.239
O7	-2.425	1.400	-0.113
O8	0.000	-2.800	-0.113
O9	2.425	1.400	-0.113
O10	0.000	2.800	0.113
O11	-2.425	-1.400	0.113
O12	2.425	-1.400	0.113
H13	-1.261	0.728	1.330
H14	0.000	-1.456	1.330
H15	1.261	0.728	1.330
H16	0.000	1.456	-1.330
H17	-1.261	-0.728	-1.330
H18	1.261	-0.728	-1.330
H19	-2.507	1.448	-1.050
H20	0.000	-2.895	-1.050
H21	2.507	1.448	-1.050
H22	0.000	2.895	1.050
H23	-2.507	-1.448	1.050
H24	2.507	-1.448	1.050

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		2.5228	2.5228	1.5329	1.5329	2.9520	1.3893	3.7639	3.7639	2.4291	2.4291	4.2588	1.0911	2.7482	2.7482	2.1405	2.1405	3.3082	1.9313	4.0473	4.0473	2.6351	2.6351	4.4265
C2	2.5228		2.5228	2.9520	1.5329	1.5329	3.7639	1.3893	3.7639	4.2588	2.4291	2.4291	2.7482	1.0911	2.7482	3.3082	2.1405	2.1405	4.0473	1.9313	4.0473	4.4265	2.6351	2.6351
C3	2.5228	2.5228		1.5329	2.9520	1.5329	3.7639	3.7639	1.3893	2.4291	4.2588	2.4291	2.7482	2.7482	1.0911	2.1405	3.3082	2.1405	4.0473	4.0473	1.9313	2.6351	4.4265	2.6351
C4	1.5329	2.9520	1.5329		2.5228	2.5228	2.4291	4.2588	2.4291	1.3893	3.7639	3.7639	2.1405	3.3082	2.1405	1.0911	2.7482	2.7482	2.6351	4.4265	2.6351	1.9313	4.0473	4.0473
C5	1.5329	1.5329	2.9520	2.5228		2.5228	2.4291	2.4291	4.2588	3.7639	1.3893	3.7639	2.1405	2.1405	3.3082	2.7482	1.0911	2.7482	2.6351	2.6351	4.4265	4.0473	1.9313	4.0473
C6	2.9520	1.5329	1.5329	2.5228	2.5228		4.2588	2.4291	2.4291	3.7639	3.7639	1.3893	3.3082	2.1405	2.1405	2.7482	2.7482	1.0911	4.4265	2.6351	2.6351	4.0473	4.0473	1.9313
O7	1.3893	3.7639	3.7639	2.4291	2.4291	4.2588		4.8505	4.8505	2.8096	2.8096	5.6054	1.9725	4.0154	4.0154	2.7138	2.7138	4.4269	0.9411	5.0208	5.0208	3.0773	3.0773	5.8131
O8	3.7639	1.3893	3.7639	4.2588	2.4291	2.4291	4.8505		4.8505	5.6054	2.8096	2.8096	4.0154	1.9725	4.0154	4.4269	2.7138	2.7138	5.0208	0.9411	5.0208	5.8131	3.0773	3.0773
O9	3.7639	3.7639	1.3893	2.4291	4.2588	2.4291	4.8505	4.8505		2.8096	5.6054	2.8096	4.0154	4.0154	1.9725	2.7138	4.4269	2.7138	5.0208	5.0208	0.9411	3.0773	5.8131	3.0773
O10	2.4291	4.2588	2.4291	1.3893	3.7639	3.7639	2.8096	5.6054	2.8096		4.8505	4.8505	2.7138	4.4269	2.7138	1.9725	4.0154	4.0154	3.0773	5.8131	3.0773	0.9411	5.0208	5.0208
O11	2.4291	2.4291	4.2588	3.7639	1.3893	3.7639	2.8096	2.8096	5.6054	4.8505		4.8505	2.7138	2.7138	4.4269	4.0154	1.9725	4.0154	3.0773	3.0773	5.8131	5.0208	0.9411	5.0208
O12	4.2588	2.4291	2.4291	3.7639	3.7639	1.3893	5.6054	2.8096	2.8096	4.8505	4.8505		4.4269	2.7138	2.7138	4.0154	4.0154	1.9725	5.8131	3.0773	3.0773	5.0208	5.0208	0.9411
H13	1.0911	2.7482	2.7482	2.1405	2.1405	3.3082	1.9725	4.0154	4.0154	2.7138	2.7138	4.4269		2.5219	2.5219	3.0323	3.0323	3.9439	2.7810	4.5144	4.5144	2.5228	2.5228	4.3601
H14	2.7482	1.0911	2.7482	3.3082	2.1405	2.1405	4.0154	1.9725	4.0154	4.4269	2.7138	2.7138	2.5219		2.5219	3.9439	3.0323	3.0323	4.5144	2.7810	4.5144	4.3601	2.5228	2.5228
H15	2.7482	2.7482	1.0911	2.1405	3.3082	2.1405	4.0154	4.0154	1.9725	2.7138	4.4269	2.7138	2.5219	2.5219		3.0323	3.9439	3.0323	4.5144	4.5144	2.7810	2.5228	4.3601	2.5228
H16	2.1405	3.3082	2.1405	1.0911	2.7482	2.7482	2.7138	4.4269	2.7138	1.9725	4.0154	4.0154	3.0323	3.9439	3.0323		2.5219	2.5219	2.5228	4.3601	2.5228	2.7810	4.5144	4.5144
H17	2.1405	2.1405	3.3082	2.7482	1.0911	2.7482	2.7138	2.7138	4.4269	4.0154	1.9725	4.0154	3.0323	3.0323	3.9439	2.5219		2.5219	2.5228	2.5228	4.3601	4.5144	2.7810	4.5144
H18	3.3082	2.1405	2.1405	2.7482	2.7482	1.0911	4.4269	2.7138	2.7138	4.0154	4.0154	1.9725	3.9439	3.0323	3.0323	2.5219	2.5219		4.3601	2.5228	2.5228	4.5144	4.5144	2.7810
H19	1.9313	4.0473	4.0473	2.6351	2.6351	4.4265	0.9411	5.0208	5.0208	3.0773	3.0773	5.8131	2.7810	4.5144	4.5144	2.5228	2.5228	4.3601		5.0144	5.0144	3.5763	3.5763	6.1591
H20	4.0473	1.9313	4.0473	4.4265	2.6351	2.6351	5.0208	0.9411	5.0208	5.8131	3.0773	3.0773	4.5144	2.7810	4.5144	4.3601	2.5228	2.5228	5.0144		5.0144	6.1591	3.5763	3.5763
H21	4.0473	4.0473	1.9313	2.6351	4.4265	2.6351	5.0208	5.0208	0.9411	3.0773	5.8131	3.0773	4.5144	4.5144	2.7810	2.5228	4.3601	2.5228	5.0144	5.0144		3.5763	6.1591	3.5763
H22	2.6351	4.4265	2.6351	1.9313	4.0473	4.0473	3.0773	5.8131	3.0773	0.9411	5.0208	5.0208	2.5228	4.3601	2.5228	2.7810	4.5144	4.5144	3.5763	6.1591	3.5763		5.0144	5.0144
H23	2.6351	2.6351	4.4265	4.0473	1.9313	4.0473	3.0773	3.0773	5.8131	5.0208	0.9411	5.0208	2.5228	2.5228	4.3601	4.5144	2.7810	4.5144	3.5763	3.5763	6.1591	5.0144		5.0144
H24	4.4265	2.6351	2.6351	4.0473	4.0473	1.9313	5.8131	3.0773	3.0773	5.0208	5.0208	0.9411	4.3601	2.5228	2.5228	4.5144	4.5144	2.7810	6.1591	3.5763	3.5763	5.0144	5.0144

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.752	C1	C4	O10	112.367
C1	C4	H16	108.145	C1	C5	C2	110.752
C1	C5	O11	112.367	C1	C5	H17	108.145
C1	O7	H19	110.463	C2	C5	O11	112.367
C2	C5	H17	108.145	C2	C6	C3	110.752
C2	C6	O12	112.367	C2	C6	H18	108.145
C2	O8	H20	110.463	C3	C4	O10	112.367
C3	C4	H16	108.145	C3	C6	O12	112.367
C3	C6	H18	108.145	C3	O9	H21	110.463
C4	C1	C5	110.752	C4	C1	O7	112.367
C4	C1	H13	108.145	C4	C3	C6	110.752
C4	C3	O9	112.367	C4	C3	H15	108.145
C4	O10	H22	110.463	C5	C1	O7	112.367
C5	C1	H13	108.145	C5	C2	C6	110.752
C5	C2	O8	112.367	C5	C2	H14	108.145
C5	O11	H23	110.463	C6	C2	O8	112.367
C6	C2	H14	108.145	C6	C3	O9	112.367
C6	C3	H15	108.145	C6	O12	H24	110.463
O7	C1	H13	104.717	O8	C2	H14	104.717
O9	C3	H15	104.717	O10	C4	H16	104.717
O11	C5	H17	104.717	O12	C6	H18	104.717

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.147
2	C	0.147
3	C	0.147
4	C	0.147
5	C	0.147
6	C	0.147
7	O	-0.583
8	O	-0.583
9	O	-0.583
10	O	-0.583
11	O	-0.583
12	O	-0.583
13	H	0.111
14	H	0.111
15	H	0.111
16	H	0.111
17	H	0.111
18	H	0.111
19	H	0.326
20	H	0.326
21	H	0.326
22	H	0.326
23	H	0.326
24	H	0.326

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	-84.250	0.000	0.000
y	0.000	-84.250	0.000
z	0.000	0.000	-54.422

Traceless
	x	y	z
x	-14.914	0.000	0.000
y	0.000	-14.914	0.000
z	0.000	0.000	29.828

Polar
3z²-r²	59.656
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	11.726	0.000	0.000
y	0.000	11.726	0.000
z	0.000	0.000	10.830

<r²> (average value of r²) Å²

<r²>	582.121
(<r²>)^1/2	24.127

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)