CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-683.327113
Energy at 298.15K
HF Energy	-683.327113
Nuclear repulsion energy	817.867359

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3470	3348	0.00
2	A_1g	3025	2919	0.00
3	A_1g	1435	1385	0.00
4	A_1g	1369	1321	0.00
5	A_1g	1148	1107	0.00
6	A_1g	997	962	0.00
7	A_1g	432	417	0.00
8	A_1g	123	119	0.00
9	A_1u	1348	1300	0.00
10	A_1u	990	955	0.00
11	A_1u	304	293	0.00
12	A_1u	86	83	0.00
13	A_2g	1210	1168	0.00
14	A_2g	614	592	0.00
15	A_2g	127i	122i	0.00
16	A_2u	3470	3348	0.49
17	A_2u	3061	2954	133.02
18	A_2u	1441	1391	51.72
19	A_2u	1310	1264	0.29
20	A_2u	1087	1049	26.43
21	A_2u	564	544	0.09
22	A_2u	217	210	24.46
23	E_g	3469	3348	0.00
23	E_g	3469	3348	0.00
24	E_g	3033	2926	0.00
24	E_g	3033	2926	0.00
25	E_g	1428	1378	0.00
25	E_g	1428	1378	0.00
26	E_g	1392	1343	0.00
26	E_g	1392	1343	0.00
27	E_g	1242	1199	0.00
27	E_g	1242	1199	0.00
28	E_g	1091	1053	0.00
28	E_g	1091	1053	0.00
29	E_g	966	932	0.00
29	E_g	966	932	0.00
30	E_g	396	382	0.00
30	E_g	396	382	0.00
31	E_g	363	351	0.00
31	E_g	363	351	0.00
32	E_g	286	276	0.00
32	E_g	286	276	0.00
33	E_g	64	62	0.00
33	E_g	64	62	0.00
34	E_u	3469	3347	9.15
34	E_u	3469	3347	9.15
35	E_u	3017	2911	0.18
35	E_u	3017	2911	0.18
36	E_u	1412	1362	71.14
36	E_u	1412	1362	71.11
37	E_u	1395	1346	59.62
37	E_u	1395	1346	59.64
38	E_u	1217	1174	74.36
38	E_u	1217	1174	74.35
39	E_u	1108	1070	91.24
39	E_u	1108	1069	91.25
40	E_u	943	910	230.55
40	E_u	943	910	230.50
41	E_u	615	593	6.83
41	E_u	615	593	6.83
42	E_u	282	272	87.03
42	E_u	282	272	87.01
43	E_u	154	148	322.64
43	E_u	154	148	322.69
44	E_u	72	69	18.30
44	E_u	72	69	18.30

Unscaled Zero Point Vibrational Energy (zpe) 41198.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 39752.7 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/3-21G

A	B	C
0.03203	0.03203	0.01672

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	0.726	0.260
C2	0.000	-1.452	0.260
C3	1.258	0.726	0.260
C4	0.000	1.452	-0.260
C5	-1.258	-0.726	-0.260
C6	1.258	-0.726	-0.260
O7	-2.486	1.435	-0.022
O8	0.000	-2.870	-0.022
O9	2.486	1.435	-0.022
O10	0.000	2.870	0.022
O11	-2.486	-1.435	0.022
O12	2.486	-1.435	0.022
H13	-1.216	0.702	1.358
H14	0.000	-1.404	1.358
H15	1.216	0.702	1.358
H16	0.000	1.404	-1.358
H17	-1.216	-0.702	-1.358
H18	1.216	-0.702	-1.358
H19	-2.586	1.493	-1.011
H20	0.000	-2.986	-1.011
H21	2.586	1.493	-1.011
H22	0.000	2.986	1.011
H23	-2.586	-1.493	1.011
H24	2.586	-1.493	1.011

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		2.5156	2.5156	1.5425	1.5425	2.9509	1.4455	3.8204	3.8204	2.4971	2.4971	4.3291	1.0995	2.7071	2.7071	2.1586	2.1586	3.2832	1.9913	4.1199	4.1199	2.6928	2.6928	4.5011
C2	2.5156		2.5156	2.9509	1.5425	1.5425	3.8204	1.4455	3.8204	4.3291	2.4971	2.4971	2.7071	1.0995	2.7071	3.2832	2.1586	2.1586	4.1199	1.9913	4.1199	4.5011	2.6928	2.6928
C3	2.5156	2.5156		1.5425	2.9509	1.5425	3.8204	3.8204	1.4455	2.4971	4.3291	2.4971	2.7071	2.7071	1.0995	2.1586	3.2832	2.1586	4.1199	4.1199	1.9913	2.6928	4.5011	2.6928
C4	1.5425	2.9509	1.5425		2.5156	2.5156	2.4971	4.3291	2.4971	1.4455	3.8204	3.8204	2.1586	3.2832	2.1586	1.0995	2.7071	2.7071	2.6928	4.5011	2.6928	1.9913	4.1199	4.1199
C5	1.5425	1.5425	2.9509	2.5156		2.5156	2.4971	2.4971	4.3291	3.8204	1.4455	3.8204	2.1586	2.1586	3.2832	2.7071	1.0995	2.7071	2.6928	2.6928	4.5011	4.1199	1.9913	4.1199
C6	2.9509	1.5425	1.5425	2.5156	2.5156		4.3291	2.4971	2.4971	3.8204	3.8204	1.4455	3.2832	2.1586	2.1586	2.7071	2.7071	1.0995	4.5011	2.6928	2.6928	4.1199	4.1199	1.9913
O7	1.4455	3.8204	3.8204	2.4971	2.4971	4.3291		4.9713	4.9713	2.8705	2.8705	5.7405	2.0132	4.0182	4.0182	2.8222	2.8222	4.4786	0.9958	5.1671	5.1671	3.1063	3.1063	5.9461
O8	3.8204	1.4455	3.8204	4.3291	2.4971	2.4971	4.9713		4.9713	5.7405	2.8705	2.8705	4.0182	2.0132	4.0182	4.4786	2.8222	2.8222	5.1671	0.9958	5.1671	5.9461	3.1063	3.1063
O9	3.8204	3.8204	1.4455	2.4971	4.3291	2.4971	4.9713	4.9713		2.8705	5.7405	2.8705	4.0182	4.0182	2.0132	2.8222	4.4786	2.8222	5.1671	5.1671	0.9958	3.1063	5.9461	3.1063
O10	2.4971	4.3291	2.4971	1.4455	3.8204	3.8204	2.8705	5.7405	2.8705		4.9713	4.9713	2.8222	4.4786	2.8222	2.0132	4.0182	4.0182	3.1063	5.9461	3.1063	0.9958	5.1671	5.1671
O11	2.4971	2.4971	4.3291	3.8204	1.4455	3.8204	2.8705	2.8705	5.7405	4.9713		4.9713	2.8222	2.8222	4.4786	4.0182	2.0132	4.0182	3.1063	3.1063	5.9461	5.1671	0.9958	5.1671
O12	4.3291	2.4971	2.4971	3.8204	3.8204	1.4455	5.7405	2.8705	2.8705	4.9713	4.9713		4.4786	2.8222	2.8222	4.0182	4.0182	2.0132	5.9461	3.1063	3.1063	5.1671	5.1671	0.9958
H13	1.0995	2.7071	2.7071	2.1586	2.1586	3.2832	2.0132	4.0182	4.0182	2.8222	2.8222	4.4786		2.4326	2.4326	3.0579	3.0579	3.9075	2.8482	4.5488	4.5488	2.6102	2.6102	4.4037
H14	2.7071	1.0995	2.7071	3.2832	2.1586	2.1586	4.0182	2.0132	4.0182	4.4786	2.8222	2.8222	2.4326		2.4326	3.9075	3.0579	3.0579	4.5488	2.8482	4.5488	4.4037	2.6102	2.6102
H15	2.7071	2.7071	1.0995	2.1586	3.2832	2.1586	4.0182	4.0182	2.0132	2.8222	4.4786	2.8222	2.4326	2.4326		3.0579	3.9075	3.0579	4.5488	4.5488	2.8482	2.6102	4.4037	2.6102
H16	2.1586	3.2832	2.1586	1.0995	2.7071	2.7071	2.8222	4.4786	2.8222	2.0132	4.0182	4.0182	3.0579	3.9075	3.0579		2.4326	2.4326	2.6102	4.4037	2.6102	2.8482	4.5488	4.5488
H17	2.1586	2.1586	3.2832	2.7071	1.0995	2.7071	2.8222	2.8222	4.4786	4.0182	2.0132	4.0182	3.0579	3.0579	3.9075	2.4326		2.4326	2.6102	2.6102	4.4037	4.5488	2.8482	4.5488
H18	3.2832	2.1586	2.1586	2.7071	2.7071	1.0995	4.4786	2.8222	2.8222	4.0182	4.0182	2.0132	3.9075	3.0579	3.0579	2.4326	2.4326		4.4037	2.6102	2.6102	4.5488	4.5488	2.8482
H19	1.9913	4.1199	4.1199	2.6928	2.6928	4.5011	0.9958	5.1671	5.1671	3.1063	3.1063	5.9461	2.8482	4.5488	4.5488	2.6102	2.6102	4.4037		5.1711	5.1711	3.6058	3.6058	6.3041
H20	4.1199	1.9913	4.1199	4.5011	2.6928	2.6928	5.1671	0.9958	5.1671	5.9461	3.1063	3.1063	4.5488	2.8482	4.5488	4.4037	2.6102	2.6102	5.1711		5.1711	6.3041	3.6058	3.6058
H21	4.1199	4.1199	1.9913	2.6928	4.5011	2.6928	5.1671	5.1671	0.9958	3.1063	5.9461	3.1063	4.5488	4.5488	2.8482	2.6102	4.4037	2.6102	5.1711	5.1711		3.6058	6.3041	3.6058
H22	2.6928	4.5011	2.6928	1.9913	4.1199	4.1199	3.1063	5.9461	3.1063	0.9958	5.1671	5.1671	2.6102	4.4037	2.6102	2.8482	4.5488	4.5488	3.6058	6.3041	3.6058		5.1711	5.1711
H23	2.6928	2.6928	4.5011	4.1199	1.9913	4.1199	3.1063	3.1063	5.9461	5.1671	0.9958	5.1671	2.6102	2.6102	4.4037	4.5488	2.8482	4.5488	3.6058	3.6058	6.3041	5.1711		5.1711
H24	4.5011	2.6928	2.6928	4.1199	4.1199	1.9913	5.9461	3.1063	3.1063	5.1671	5.1671	0.9958	4.4037	2.6102	2.6102	4.5488	4.5488	2.8482	6.3041	3.6058	3.6058	5.1711	5.1711

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.262	C1	C4	O10	113.339
C1	C4	H16	108.416	C1	C5	C2	109.262
C1	C5	O11	113.339	C1	C5	H17	108.416
C1	O7	H19	107.886	C2	C5	O11	113.339
C2	C5	H17	108.416	C2	C6	C3	109.262
C2	C6	O12	113.339	C2	C6	H18	108.416
C2	O8	H20	107.886	C3	C4	O10	113.339
C3	C4	H16	108.416	C3	C6	O12	113.339
C3	C6	H18	108.416	C3	O9	H21	107.886
C4	C1	C5	109.262	C4	C1	O7	113.339
C4	C1	H13	108.416	C4	C3	C6	109.262
C4	C3	O9	113.339	C4	C3	H15	108.416
C4	O10	H22	107.886	C5	C1	O7	113.339
C5	C1	H13	108.416	C5	C2	C6	109.262
C5	C2	O8	113.339	C5	C2	H14	108.416
C5	O11	H23	107.886	C6	C2	O8	113.339
C6	C2	H14	108.416	C6	C3	O9	113.339
C6	C3	H15	108.416	C6	O12	H24	107.886
O7	C1	H13	103.733	O8	C2	H14	103.733
O9	C3	H15	103.733	O10	C4	H16	103.733
O11	C5	H17	103.733	O12	C6	H18	103.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	0.002
3	C	0.002
4	C	0.002
5	C	0.002
6	C	0.002
7	O	-0.530
8	O	-0.530
9	O	-0.530
10	O	-0.530
11	O	-0.530
12	O	-0.530
13	H	0.190
14	H	0.190
15	H	0.190
16	H	0.190
17	H	0.190
18	H	0.190
19	H	0.338
20	H	0.338
21	H	0.338
22	H	0.338
23	H	0.338
24	H	0.338

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	-84.196	0.000	0.000
y	0.000	-84.196	0.000
z	0.000	0.000	-56.412

Traceless
	x	y	z
x	-13.892	0.000	0.000
y	0.000	-13.892	0.000
z	0.000	0.000	27.784

Polar
3z²-r²	55.567
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	11.419	0.000	0.000
y	0.000	11.420	0.000
z	0.000	0.000	10.857

<r²> (average value of r²) Å²

<r²>	603.133
(<r²>)^1/2	24.559

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)