CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-682.564740
Energy at 298.15K
HF Energy	-682.564740
Nuclear repulsion energy	814.161992

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3348	3317	0.00
2	A_1g	2943	2916	0.00
3	A_1g	1391	1378	0.00
4	A_1g	1338	1325	0.00
5	A_1g	1122	1112	0.00
6	A_1g	967	958	0.00
7	A_1g	424	420	0.00
8	A_1g	123	122	0.00
9	A_1u	1294	1282	0.00
10	A_1u	954	946	0.00
11	A_1u	292	290	0.00
12	A_1u	78	77	0.00
13	A_2g	1168	1157	0.00
14	A_2g	596	590	0.00
15	A_2g	100i	99i	0.00
16	A_2u	3347	3317	1.01
17	A_2u	2979	2952	131.48
18	A_2u	1403	1390	56.06
19	A_2u	1276	1265	0.00
20	A_2u	1052	1043	22.69
21	A_2u	550	545	0.12
22	A_2u	210	208	21.12
23	E_g	3347	3317	0.00
23	E_g	3347	3317	0.00
24	E_g	2952	2925	0.00
24	E_g	2952	2925	0.00
25	E_g	1392	1379	0.00
25	E_g	1392	1379	0.00
26	E_g	1339	1326	0.00
26	E_g	1339	1326	0.00
27	E_g	1212	1201	0.00
27	E_g	1212	1201	0.00
28	E_g	1053	1044	0.00
28	E_g	1053	1044	0.00
29	E_g	942	933	0.00
29	E_g	942	933	0.00
30	E_g	392	388	0.00
30	E_g	392	388	0.00
31	E_g	352	349	0.00
31	E_g	352	349	0.00
32	E_g	278	275	0.00
32	E_g	278	275	0.00
33	E_g	57	56	0.00
33	E_g	57	56	0.00
34	E_u	3347	3316	7.61
34	E_u	3347	3316	7.61
35	E_u	2936	2910	0.12
35	E_u	2936	2910	0.12
36	E_u	1372	1359	115.67
36	E_u	1372	1359	115.67
37	E_u	1352	1340	15.27
37	E_u	1352	1340	15.27
38	E_u	1183	1172	59.18
38	E_u	1183	1172	59.18
39	E_u	1080	1070	107.00
39	E_u	1080	1070	107.00
40	E_u	917	908	211.19
40	E_u	917	908	211.19
41	E_u	602	597	8.55
41	E_u	602	597	8.55
42	E_u	276	274	103.73
42	E_u	276	274	103.73
43	E_u	164	162	279.45
43	E_u	164	162	279.45
44	E_u	75	74	12.62
44	E_u	75	74	12.62

Unscaled Zero Point Vibrational Energy (zpe) 39994.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39630.2 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 PBEPBEultrafine/3-21G

A	B	C
0.03175	0.03175	0.01658

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.455	0.265
C2	-1.260	-0.728	0.265
C3	1.260	-0.728	0.265
C4	1.260	0.728	-0.265
C5	-1.260	0.728	-0.265
C6	0.000	-1.455	-0.265
O7	0.000	2.885	0.004
O8	-2.498	-1.442	0.004
O9	2.498	-1.442	0.004
O10	2.498	1.442	-0.004
O11	-2.498	1.442	-0.004
O12	0.000	-2.885	-0.004
H13	0.000	1.391	1.373
H14	-1.205	-0.695	1.373
H15	1.205	-0.695	1.373
H16	1.205	0.695	-1.373
H17	-1.205	0.695	-1.373
H18	0.000	-1.391	-1.373
H19	0.000	2.990	-0.998
H20	-2.589	-1.495	-0.998
H21	2.589	-1.495	-0.998
H22	2.589	1.495	0.998
H23	-2.589	1.495	0.998
H24	0.000	-2.990	0.998

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		2.5205	2.5205	1.5486	1.5486	2.9582	1.4531	3.8348	3.8348	2.5128	2.5128	4.3484	1.1103	2.7027	2.7027	2.1707	2.1707	3.2839	1.9874	4.1235	4.1235	2.6914	2.6914	4.5052
C2	2.5205		2.5205	2.9582	1.5486	1.5486	3.8348	1.4531	3.8348	4.3484	2.5128	2.5128	2.7027	1.1103	2.7027	3.2839	2.1707	2.1707	4.1235	1.9874	4.1235	4.5052	2.6914	2.6914
C3	2.5205	2.5205		1.5486	2.9582	1.5486	3.8348	3.8348	1.4531	2.5128	4.3484	2.5128	2.7027	2.7027	1.1103	2.1707	3.2839	2.1707	4.1235	4.1235	1.9874	2.6914	4.5052	2.6914
C4	1.5486	2.9582	1.5486		2.5205	2.5205	2.5128	4.3484	2.5128	1.4531	3.8348	3.8348	2.1707	3.2839	2.1707	1.1103	2.7027	2.7027	2.6914	4.5052	2.6914	1.9874	4.1235	4.1235
C5	1.5486	1.5486	2.9582	2.5205		2.5205	2.5128	2.5128	4.3484	3.8348	1.4531	3.8348	2.1707	2.1707	3.2839	2.7027	1.1103	2.7027	2.6914	2.6914	4.5052	4.1235	1.9874	4.1235
C6	2.9582	1.5486	1.5486	2.5205	2.5205		4.3484	2.5128	2.5128	3.8348	3.8348	1.4531	3.2839	2.1707	2.1707	2.7027	2.7027	1.1103	4.5052	2.6914	2.6914	4.1235	4.1235	1.9874
O7	1.4531	3.8348	3.8348	2.5128	2.5128	4.3484		4.9966	4.9966	2.8848	2.8848	5.7696	2.0263	4.0178	4.0178	2.8535	2.8535	4.4921	1.0077	5.1857	5.1857	3.1022	3.1022	5.9582
O8	3.8348	1.4531	3.8348	4.3484	2.5128	2.5128	4.9966		4.9966	5.7696	2.8848	2.8848	4.0178	2.0263	4.0178	4.4921	2.8535	2.8535	5.1857	1.0077	5.1857	5.9582	3.1022	3.1022
O9	3.8348	3.8348	1.4531	2.5128	4.3484	2.5128	4.9966	4.9966		2.8848	5.7696	2.8848	4.0178	4.0178	2.0263	2.8535	4.4921	2.8535	5.1857	5.1857	1.0077	3.1022	5.9582	3.1022
O10	2.5128	4.3484	2.5128	1.4531	3.8348	3.8348	2.8848	5.7696	2.8848		4.9966	4.9966	2.8535	4.4921	2.8535	2.0263	4.0178	4.0178	3.1022	5.9582	3.1022	1.0077	5.1857	5.1857
O11	2.5128	2.5128	4.3484	3.8348	1.4531	3.8348	2.8848	2.8848	5.7696	4.9966		4.9966	2.8535	2.8535	4.4921	4.0178	2.0263	4.0178	3.1022	3.1022	5.9582	5.1857	1.0077	5.1857
O12	4.3484	2.5128	2.5128	3.8348	3.8348	1.4531	5.7696	2.8848	2.8848	4.9966	4.9966		4.4921	2.8535	2.8535	4.0178	4.0178	2.0263	5.9582	3.1022	3.1022	5.1857	5.1857	1.0077
H13	1.1103	2.7027	2.7027	2.1707	2.1707	3.2839	2.0263	4.0178	4.0178	2.8535	2.8535	4.4921		2.4090	2.4090	3.0787	3.0787	3.9092	2.8600	4.5448	4.5448	2.6185	2.6185	4.3969
H14	2.7027	1.1103	2.7027	3.2839	2.1707	2.1707	4.0178	2.0263	4.0178	4.4921	2.8535	2.8535	2.4090		2.4090	3.9092	3.0787	3.0787	4.5448	2.8600	4.5448	4.3969	2.6185	2.6185
H15	2.7027	2.7027	1.1103	2.1707	3.2839	2.1707	4.0178	4.0178	2.0263	2.8535	4.4921	2.8535	2.4090	2.4090		3.0787	3.9092	3.0787	4.5448	4.5448	2.8600	2.6185	4.3969	2.6185
H16	2.1707	3.2839	2.1707	1.1103	2.7027	2.7027	2.8535	4.4921	2.8535	2.0263	4.0178	4.0178	3.0787	3.9092	3.0787		2.4090	2.4090	2.6185	4.3969	2.6185	2.8600	4.5448	4.5448
H17	2.1707	2.1707	3.2839	2.7027	1.1103	2.7027	2.8535	2.8535	4.4921	4.0178	2.0263	4.0178	3.0787	3.0787	3.9092	2.4090		2.4090	2.6185	2.6185	4.3969	4.5448	2.8600	4.5448
H18	3.2839	2.1707	2.1707	2.7027	2.7027	1.1103	4.4921	2.8535	2.8535	4.0178	4.0178	2.0263	3.9092	3.0787	3.0787	2.4090	2.4090		4.3969	2.6185	2.6185	4.5448	4.5448	2.8600
H19	1.9874	4.1235	4.1235	2.6914	2.6914	4.5052	1.0077	5.1857	5.1857	3.1022	3.1022	5.9582	2.8600	4.5448	4.5448	2.6185	2.6185	4.3969		5.1788	5.1788	3.5948	3.5948	6.3042
H20	4.1235	1.9874	4.1235	4.5052	2.6914	2.6914	5.1857	1.0077	5.1857	5.9582	3.1022	3.1022	4.5448	2.8600	4.5448	4.3969	2.6185	2.6185	5.1788		5.1788	6.3042	3.5948	3.5948
H21	4.1235	4.1235	1.9874	2.6914	4.5052	2.6914	5.1857	5.1857	1.0077	3.1022	5.9582	3.1022	4.5448	4.5448	2.8600	2.6185	4.3969	2.6185	5.1788	5.1788		3.5948	6.3042	3.5948
H22	2.6914	4.5052	2.6914	1.9874	4.1235	4.1235	3.1022	5.9582	3.1022	1.0077	5.1857	5.1857	2.6185	4.3969	2.6185	2.8600	4.5448	4.5448	3.5948	6.3042	3.5948		5.1788	5.1788
H23	2.6914	2.6914	4.5052	4.1235	1.9874	4.1235	3.1022	3.1022	5.9582	5.1857	1.0077	5.1857	2.6185	2.6185	4.3969	4.5448	2.8600	4.5448	3.5948	3.5948	6.3042	5.1788		5.1788
H24	4.5052	2.6914	2.6914	4.1235	4.1235	1.9874	5.9582	3.1022	3.1022	5.1857	5.1857	1.0077	4.3969	2.6185	2.6185	4.5448	4.5448	2.8600	6.3042	3.5948	3.5948	5.1788	5.1788

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	108.936	C1	C4	O10	113.636
C1	C4	H16	108.314	C1	C5	C2	108.936
C1	C5	O11	113.636	C1	C5	H17	108.314
C1	O7	H19	106.316	C2	C5	O11	113.636
C2	C5	H17	108.314	C2	C6	C3	108.936
C2	C6	O12	113.636	C2	C6	H18	108.314
C2	O8	H20	106.316	C3	C4	O10	113.636
C3	C4	H16	108.314	C3	C6	O12	113.636
C3	C6	H18	108.314	C3	O9	H21	106.316
C4	C1	C5	108.936	C4	C1	O7	113.636
C4	C1	H13	108.314	C4	C3	C6	108.936
C4	C3	O9	113.636	C4	C3	H15	108.314
C4	O10	H22	106.316	C5	C1	O7	113.636
C5	C1	H13	108.314	C5	C2	C6	108.936
C5	C2	O8	113.636	C5	C2	H14	108.314
C5	O11	H23	106.316	C6	C2	O8	113.636
C6	C2	H14	108.314	C6	C3	O9	113.636
C6	C3	H15	108.314	C6	O12	H24	106.316
O7	C1	H13	103.650	O8	C2	H14	103.650
O9	C3	H15	103.650	O10	C4	H16	103.650
O11	C5	H17	103.650	O12	C6	H18	103.650

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	C	-0.043
4	C	-0.043
5	C	-0.043
6	C	-0.043
7	O	-0.493
8	O	-0.493
9	O	-0.493
10	O	-0.493
11	O	-0.493
12	O	-0.493
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.334
20	H	0.334
21	H	0.334
22	H	0.334
23	H	0.334
24	H	0.334

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	-83.036	0.000	0.000
y	0.000	-83.036	0.000
z	0.000	0.000	-57.164

Traceless
	x	y	z
x	-12.936	0.000	0.000
y	0.000	-12.936	0.000
z	0.000	0.000	25.872

Polar
3z²-r²	51.745
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	12.241	0.000	0.000
y	0.000	12.241	0.000
z	0.000	0.000	11.187

<r²> (average value of r²) Å²

<r²>	607.236
(<r²>)^1/2	24.642

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)