CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-682.602064
Energy at 298.15K
HF Energy	-682.602064
Nuclear repulsion energy	822.551771

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3546	3403	0.00
2	A_1g	3039	2916	0.00
3	A_1g	1433	1375	0.00
4	A_1g	1376	1321	0.00
5	A_1g	1190	1142	0.00
6	A_1g	1006	966	0.00
7	A_1g	443	425	0.00
8	A_1g	127	122	0.00
9	A_1u	1350	1296	0.00
10	A_1u	1027	985	0.00
11	A_1u	305	293	0.00
12	A_1u	64	62	0.00
13	A_2g	1205	1157	0.00
14	A_2g	622	597	0.00
15	A_2g	147i	141i	0.00
16	A_2u	3545	3402	8.79
17	A_2u	3076	2952	123.82
18	A_2u	1442	1384	54.38
19	A_2u	1322	1269	0.01
20	A_2u	1107	1063	24.03
21	A_2u	575	552	0.14
22	A_2u	216	208	25.47
23	E_g	3544	3402	0.00
23	E_g	3544	3402	0.00
24	E_g	3048	2926	0.00
24	E_g	3048	2926	0.00
25	E_g	1431	1374	0.00
25	E_g	1431	1374	0.00
26	E_g	1393	1337	0.00
26	E_g	1393	1337	0.00
27	E_g	1247	1197	0.00
27	E_g	1247	1197	0.00
28	E_g	1122	1077	0.00
28	E_g	1122	1077	0.00
29	E_g	994	954	0.00
29	E_g	994	954	0.00
30	E_g	400	384	0.00
30	E_g	400	384	0.00
31	E_g	364	349	0.00
31	E_g	364	349	0.00
32	E_g	287	275	0.00
32	E_g	287	275	0.00
33	E_g	32	31	0.00
33	E_g	32	31	0.00
34	E_u	3544	3402	14.79
34	E_u	3544	3402	14.79
35	E_u	3032	2910	0.32
35	E_u	3032	2910	0.32
36	E_u	1409	1353	94.24
36	E_u	1409	1353	94.27
37	E_u	1398	1342	34.21
37	E_u	1398	1342	34.26
38	E_u	1217	1168	70.78
38	E_u	1217	1168	70.77
39	E_u	1148	1102	114.40
39	E_u	1148	1102	114.38
40	E_u	962	924	241.60
40	E_u	962	924	241.62
41	E_u	620	595	5.79
41	E_u	620	595	5.79
42	E_u	285	274	89.03
42	E_u	285	274	88.99
43	E_u	146	140	344.15
43	E_u	146	140	344.20
44	E_u	74	71	20.88
44	E_u	74	71	20.87

Unscaled Zero Point Vibrational Energy (zpe) 41632.0 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 39958.4 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 PBE1PBE/3-21G*

A	B	C
0.03242	0.03242	0.01693

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	0.729	0.244
C2	0.000	-1.458	0.244
C3	1.262	0.729	0.244
C4	0.000	1.458	-0.244
C5	-1.262	-0.729	-0.244
C6	1.262	-0.729	-0.244
O7	-2.462	1.421	-0.093
O8	0.000	-2.843	-0.093
O9	2.462	1.421	-0.093
O10	0.000	2.843	0.093
O11	-2.462	-1.421	0.093
O12	2.462	-1.421	0.093
H13	-1.246	0.719	1.345
H14	0.000	-1.439	1.345
H15	1.246	0.719	1.345
H16	0.000	1.439	-1.345
H17	-1.246	-0.719	-1.345
H18	1.246	-0.719	-1.345
H19	-2.557	1.477	-1.071
H20	0.000	-2.953	-1.071
H21	2.557	1.477	-1.071
H22	0.000	2.953	1.071
H23	-2.557	-1.477	1.071
H24	2.557	-1.477	1.071

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		2.5245	2.5245	1.5368	1.5368	2.9555	1.4253	3.8027	3.8027	2.4665	2.4665	4.3026	1.1012	2.7391	2.7391	2.1495	2.1495	3.3031	1.9910	4.1081	4.1081	2.6879	2.6879	4.4874
C2	2.5245		2.5245	2.9555	1.5368	1.5368	3.8027	1.4253	3.8027	4.3026	2.4665	2.4665	2.7391	1.1012	2.7391	3.3031	2.1495	2.1495	4.1081	1.9910	4.1081	4.4874	2.6879	2.6879
C3	2.5245	2.5245		1.5368	2.9555	1.5368	3.8027	3.8027	1.4253	2.4665	4.3026	2.4665	2.7391	2.7391	1.1012	2.1495	3.3031	2.1495	4.1081	4.1081	1.9910	2.6879	4.4874	2.6879
C4	1.5368	2.9555	1.5368		2.5245	2.5245	2.4665	4.3026	2.4665	1.4253	3.8027	3.8027	2.1495	3.3031	2.1495	1.1012	2.7391	2.7391	2.6879	4.4874	2.6879	1.9910	4.1081	4.1081
C5	1.5368	1.5368	2.9555	2.5245		2.5245	2.4665	2.4665	4.3026	3.8027	1.4253	3.8027	2.1495	2.1495	3.3031	2.7391	1.1012	2.7391	2.6879	2.6879	4.4874	4.1081	1.9910	4.1081
C6	2.9555	1.5368	1.5368	2.5245	2.5245		4.3026	2.4665	2.4665	3.8027	3.8027	1.4253	3.3031	2.1495	2.1495	2.7391	2.7391	1.1012	4.4874	2.6879	2.6879	4.1081	4.1081	1.9910
O7	1.4253	3.8027	3.8027	2.4665	2.4665	4.3026		4.9234	4.9234	2.8486	2.8486	5.6880	2.0096	4.0380	4.0380	2.7617	2.7617	4.4603	0.9838	5.1137	5.1137	3.1242	3.1242	5.9112
O8	3.8027	1.4253	3.8027	4.3026	2.4665	2.4665	4.9234		4.9234	5.6880	2.8486	2.8486	4.0380	2.0096	4.0380	4.4603	2.7617	2.7617	5.1137	0.9838	5.1137	5.9112	3.1242	3.1242
O9	3.8027	3.8027	1.4253	2.4665	4.3026	2.4665	4.9234	4.9234		2.8486	5.6880	2.8486	4.0380	4.0380	2.0096	2.7617	4.4603	2.7617	5.1137	5.1137	0.9838	3.1242	5.9112	3.1242
O10	2.4665	4.3026	2.4665	1.4253	3.8027	3.8027	2.8486	5.6880	2.8486		4.9234	4.9234	2.7617	4.4603	2.7617	2.0096	4.0380	4.0380	3.1242	5.9112	3.1242	0.9838	5.1137	5.1137
O11	2.4665	2.4665	4.3026	3.8027	1.4253	3.8027	2.8486	2.8486	5.6880	4.9234		4.9234	2.7617	2.7617	4.4603	4.0380	2.0096	4.0380	3.1242	3.1242	5.9112	5.1137	0.9838	5.1137
O12	4.3026	2.4665	2.4665	3.8027	3.8027	1.4253	5.6880	2.8486	2.8486	4.9234	4.9234		4.4603	2.7617	2.7617	4.0380	4.0380	2.0096	5.9112	3.1242	3.1242	5.1137	5.1137	0.9838
H13	1.1012	2.7391	2.7391	2.1495	2.1495	3.3031	2.0096	4.0380	4.0380	2.7617	2.7617	4.4603		2.4917	2.4917	3.0500	3.0500	3.9384	2.8509	4.5686	4.5686	2.5724	2.5724	4.4002
H14	2.7391	1.1012	2.7391	3.3031	2.1495	2.1495	4.0380	2.0096	4.0380	4.4603	2.7617	2.7617	2.4917		2.4917	3.9384	3.0500	3.0500	4.5686	2.8509	4.5686	4.4002	2.5724	2.5724
H15	2.7391	2.7391	1.1012	2.1495	3.3031	2.1495	4.0380	4.0380	2.0096	2.7617	4.4603	2.7617	2.4917	2.4917		3.0500	3.9384	3.0500	4.5686	4.5686	2.8509	2.5724	4.4002	2.5724
H16	2.1495	3.3031	2.1495	1.1012	2.7391	2.7391	2.7617	4.4603	2.7617	2.0096	4.0380	4.0380	3.0500	3.9384	3.0500		2.4917	2.4917	2.5724	4.4002	2.5724	2.8509	4.5686	4.5686
H17	2.1495	2.1495	3.3031	2.7391	1.1012	2.7391	2.7617	2.7617	4.4603	4.0380	2.0096	4.0380	3.0500	3.0500	3.9384	2.4917		2.4917	2.5724	2.5724	4.4002	4.5686	2.8509	4.5686
H18	3.3031	2.1495	2.1495	2.7391	2.7391	1.1012	4.4603	2.7617	2.7617	4.0380	4.0380	2.0096	3.9384	3.0500	3.0500	2.4917	2.4917		4.4002	2.5724	2.5724	4.5686	4.5686	2.8509
H19	1.9910	4.1081	4.1081	2.6879	2.6879	4.4874	0.9838	5.1137	5.1137	3.1242	3.1242	5.9112	2.8509	4.5686	4.5686	2.5724	2.5724	4.4002		5.1149	5.1149	3.6476	3.6476	6.2823
H20	4.1081	1.9910	4.1081	4.4874	2.6879	2.6879	5.1137	0.9838	5.1137	5.9112	3.1242	3.1242	4.5686	2.8509	4.5686	4.4002	2.5724	2.5724	5.1149		5.1149	6.2823	3.6476	3.6476
H21	4.1081	4.1081	1.9910	2.6879	4.4874	2.6879	5.1137	5.1137	0.9838	3.1242	5.9112	3.1242	4.5686	4.5686	2.8509	2.5724	4.4002	2.5724	5.1149	5.1149		3.6476	6.2823	3.6476
H22	2.6879	4.4874	2.6879	1.9910	4.1081	4.1081	3.1242	5.9112	3.1242	0.9838	5.1137	5.1137	2.5724	4.4002	2.5724	2.8509	4.5686	4.5686	3.6476	6.2823	3.6476		5.1149	5.1149
H23	2.6879	2.6879	4.4874	4.1081	1.9910	4.1081	3.1242	3.1242	5.9112	5.1137	0.9838	5.1137	2.5724	2.5724	4.4002	4.5686	2.8509	4.5686	3.6476	3.6476	6.2823	5.1149		5.1149
H24	4.4874	2.6879	2.6879	4.1081	4.1081	1.9910	5.9112	3.1242	3.1242	5.1137	5.1137	0.9838	4.4002	2.5724	2.5724	4.5686	4.5686	2.8509	6.2823	3.6476	3.6476	5.1149	5.1149

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.436	C1	C4	O10	112.697
C1	C4	H16	107.994	C1	C5	C2	110.436
C1	C5	O11	112.697	C1	C5	H17	107.994
C1	O7	H19	110.118	C2	C5	O11	112.697
C2	C5	H17	107.994	C2	C6	C3	110.436
C2	C6	O12	112.697	C2	C6	H18	107.994
C2	O8	H20	110.118	C3	C4	O10	112.697
C3	C4	H16	107.994	C3	C6	O12	112.697
C3	C6	H18	107.994	C3	O9	H21	110.118
C4	C1	C5	110.436	C4	C1	O7	112.697
C4	C1	H13	107.994	C4	C3	C6	110.436
C4	C3	O9	112.697	C4	C3	H15	107.994
C4	O10	H22	110.118	C5	C1	O7	112.697
C5	C1	H13	107.994	C5	C2	C6	110.436
C5	C2	O8	112.697	C5	C2	H14	107.994
C5	O11	H23	110.118	C6	C2	O8	112.697
C6	C2	H14	107.994	C6	C3	O9	112.697
C6	C3	H15	107.994	C6	O12	H24	110.118
O7	C1	H13	104.651	O8	C2	H14	104.651
O9	C3	H15	104.651	O10	C4	H16	104.651
O11	C5	H17	104.651	O12	C6	H18	104.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.027
4	C	-0.027
5	C	-0.027
6	C	-0.027
7	O	-0.547
8	O	-0.547
9	O	-0.547
10	O	-0.547
11	O	-0.547
12	O	-0.547
13	H	0.219
14	H	0.219
15	H	0.219
16	H	0.219
17	H	0.219
18	H	0.219
19	H	0.356
20	H	0.356
21	H	0.356
22	H	0.356
23	H	0.356
24	H	0.356

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	-84.074	0.000	0.000
y	0.000	-84.074	0.000
z	0.000	0.000	-56.254

Traceless
	x	y	z
x	-13.910	0.000	0.000
y	0.000	-13.910	0.000
z	0.000	0.000	27.820

Polar
3z²-r²	55.640
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	11.207	0.000	0.000
y	0.000	11.207	0.000
z	0.000	0.000	10.711

<r²> (average value of r²) Å²

<r²>	596.307
(<r²>)^1/2	24.419

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)