CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-687.204419
Energy at 298.15K
HF Energy	-687.204419
Nuclear repulsion energy	823.799368

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3778	3636	0.00
2	A_1g	3006	2894	0.00
3	A_1g	1430	1376	0.00
4	A_1g	1316	1266	0.00
5	A_1g	1169	1125	0.00
6	A_1g	996	958	0.00
7	A_1g	436	419	0.00
8	A_1g	114	110	0.00
9	A_1u	1328	1279	0.00
10	A_1u	997	960	0.00
11	A_1u	301	290	0.00
12	A_1u	87i	84i	0.00
13	A_2g	1164	1120	0.00
14	A_2g	626	603	0.00
15	A_2g	106i	102i	0.00
16	A_2u	3776	3635	80.53
17	A_2u	3036	2923	174.05
18	A_2u	1436	1382	17.34
19	A_2u	1248	1201	0.60
20	A_2u	1112	1070	21.63
21	A_2u	564	543	0.27
22	A_2u	222	214	27.51
23	E_g	3776	3634	0.00
23	E_g	3776	3634	0.00
24	E_g	3015	2902	0.00
24	E_g	3015	2902	0.00
25	E_g	1416	1363	0.00
25	E_g	1416	1363	0.00
26	E_g	1376	1325	0.00
26	E_g	1376	1325	0.00
27	E_g	1183	1139	0.00
27	E_g	1183	1139	0.00
28	E_g	1123	1081	0.00
28	E_g	1123	1081	0.00
29	E_g	995	958	0.00
29	E_g	995	958	0.00
30	E_g	402	386	0.00
30	E_g	402	386	0.00
31	E_g	362	348	0.00
31	E_g	362	348	0.00
32	E_g	273	263	0.00
32	E_g	273	262	0.00
33	E_g	24i	23i	0.00
33	E_g	24i	23i	0.00
34	E_u	3776	3635	31.08
34	E_u	3776	3635	31.08
35	E_u	3002	2889	1.64
35	E_u	3002	2889	1.64
36	E_u	1415	1362	96.17
36	E_u	1415	1362	96.11
37	E_u	1350	1299	37.91
37	E_u	1350	1299	37.89
38	E_u	1178	1134	153.04
38	E_u	1178	1134	153.15
39	E_u	1127	1085	77.35
39	E_u	1127	1085	77.41
40	E_u	974	938	250.09
40	E_u	974	938	250.11
41	E_u	616	593	5.59
41	E_u	616	593	5.59
42	E_u	300	289	64.84
42	E_u	300	289	64.80
43	E_u	127	122	299.14
43	E_u	127	122	299.10
44	E_u	63	61	23.40
44	E_u	63	61	23.45

Unscaled Zero Point Vibrational Energy (zpe) 41756.7 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 40190.8 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 TPSSh/6-31+G**

A	B	C
0.03244	0.03244	0.01694

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.253
C2	0.000	-1.461	0.253
C3	1.266	0.731	0.253
C4	0.000	1.461	-0.253
C5	-1.266	-0.731	-0.253
C6	1.266	-0.731	-0.253
O7	-2.462	1.422	-0.055
O8	0.000	-2.843	-0.055
O9	2.462	1.422	-0.055
O10	0.000	2.843	0.055
O11	-2.462	-1.422	0.055
O12	2.462	-1.422	0.055
H13	-1.246	0.719	1.353
H14	0.000	-1.439	1.353
H15	1.246	0.719	1.353
H16	0.000	1.439	-1.353
H17	-1.246	-0.719	-1.353
H18	1.246	-0.719	-1.353
H19	-2.563	1.480	-1.018
H20	0.000	-2.959	-1.018
H21	2.563	1.480	-1.018
H22	0.000	2.959	1.018
H23	-2.563	-1.480	1.018
H24	2.563	-1.480	1.018

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		2.5312	2.5312	1.5463	1.5463	2.9661	1.4156	3.8037	3.8037	2.4704	2.4704	4.3090	1.1007	2.7421	2.7421	2.1637	2.1637	3.3150	1.9643	4.1028	4.1028	2.6748	2.6748	4.4866
C2	2.5312		2.5312	2.9661	1.5463	1.5463	3.8037	1.4156	3.8037	4.3090	2.4704	2.4704	2.7421	1.1007	2.7421	3.3150	2.1637	2.1637	4.1028	1.9643	4.1028	4.4866	2.6748	2.6748
C3	2.5312	2.5312		1.5463	2.9661	1.5463	3.8037	3.8037	1.4156	2.4704	4.3090	2.4704	2.7421	2.7421	1.1007	2.1637	3.3150	2.1637	4.1028	4.1028	1.9643	2.6748	4.4866	2.6748
C4	1.5463	2.9661	1.5463		2.5312	2.5312	2.4704	4.3090	2.4704	1.4156	3.8037	3.8037	2.1637	3.3150	2.1637	1.1007	2.7421	2.7421	2.6748	4.4866	2.6748	1.9643	4.1028	4.1028
C5	1.5463	1.5463	2.9661	2.5312		2.5312	2.4704	2.4704	4.3090	3.8037	1.4156	3.8037	2.1637	2.1637	3.3150	2.7421	1.1007	2.7421	2.6748	2.6748	4.4866	4.1028	1.9643	4.1028
C6	2.9661	1.5463	1.5463	2.5312	2.5312		4.3090	2.4704	2.4704	3.8037	3.8037	1.4156	3.3150	2.1637	2.1637	2.7421	2.7421	1.1007	4.4866	2.6748	2.6748	4.1028	4.1028	1.9643
O7	1.4156	3.8037	3.8037	2.4704	2.4704	4.3090		4.9243	4.9243	2.8452	2.8452	5.6872	1.9889	4.0283	4.0283	2.7833	2.7833	4.4742	0.9696	5.1168	5.1168	3.0951	3.0951	5.9009
O8	3.8037	1.4156	3.8037	4.3090	2.4704	2.4704	4.9243		4.9243	5.6872	2.8452	2.8452	4.0283	1.9889	4.0283	4.4742	2.7833	2.7833	5.1168	0.9696	5.1168	5.9009	3.0951	3.0951
O9	3.8037	3.8037	1.4156	2.4704	4.3090	2.4704	4.9243	4.9243		2.8452	5.6872	2.8452	4.0283	4.0283	1.9889	2.7833	4.4742	2.7833	5.1168	5.1168	0.9696	3.0951	5.9009	3.0951
O10	2.4704	4.3090	2.4704	1.4156	3.8037	3.8037	2.8452	5.6872	2.8452		4.9243	4.9243	2.7833	4.4742	2.7833	1.9889	4.0283	4.0283	3.0951	5.9009	3.0951	0.9696	5.1168	5.1168
O11	2.4704	2.4704	4.3090	3.8037	1.4156	3.8037	2.8452	2.8452	5.6872	4.9243		4.9243	2.7833	2.7833	4.4742	4.0283	1.9889	4.0283	3.0951	3.0951	5.9009	5.1168	0.9696	5.1168
O12	4.3090	2.4704	2.4704	3.8037	3.8037	1.4156	5.6872	2.8452	2.8452	4.9243	4.9243		4.4742	2.7833	2.7833	4.0283	4.0283	1.9889	5.9009	3.0951	3.0951	5.1168	5.1168	0.9696
H13	1.1007	2.7421	2.7421	2.1637	2.1637	3.3150	1.9889	4.0283	4.0283	2.7833	2.7833	4.4742		2.4921	2.4921	3.0649	3.0649	3.9502	2.8167	4.5506	4.5506	2.5851	2.5851	4.4110
H14	2.7421	1.1007	2.7421	3.3150	2.1637	2.1637	4.0283	1.9889	4.0283	4.4742	2.7833	2.7833	2.4921		2.4921	3.9502	3.0649	3.0649	4.5506	2.8167	4.5506	4.4110	2.5851	2.5851
H15	2.7421	2.7421	1.1007	2.1637	3.3150	2.1637	4.0283	4.0283	1.9889	2.7833	4.4742	2.7833	2.4921	2.4921		3.0649	3.9502	3.0649	4.5506	4.5506	2.8167	2.5851	4.4110	2.5851
H16	2.1637	3.3150	2.1637	1.1007	2.7421	2.7421	2.7833	4.4742	2.7833	1.9889	4.0283	4.0283	3.0649	3.9502	3.0649		2.4921	2.4921	2.5851	4.4110	2.5851	2.8167	4.5506	4.5506
H17	2.1637	2.1637	3.3150	2.7421	1.1007	2.7421	2.7833	2.7833	4.4742	4.0283	1.9889	4.0283	3.0649	3.0649	3.9502	2.4921		2.4921	2.5851	2.5851	4.4110	4.5506	2.8167	4.5506
H18	3.3150	2.1637	2.1637	2.7421	2.7421	1.1007	4.4742	2.7833	2.7833	4.0283	4.0283	1.9889	3.9502	3.0649	3.0649	2.4921	2.4921		4.4110	2.5851	2.5851	4.5506	4.5506	2.8167
H19	1.9643	4.1028	4.1028	2.6748	2.6748	4.4866	0.9696	5.1168	5.1168	3.0951	3.0951	5.9009	2.8167	4.5506	4.5506	2.5851	2.5851	4.4110		5.1259	5.1259	3.5921	3.5921	6.2592
H20	4.1028	1.9643	4.1028	4.4866	2.6748	2.6748	5.1168	0.9696	5.1168	5.9009	3.0951	3.0951	4.5506	2.8167	4.5506	4.4110	2.5851	2.5851	5.1259		5.1259	6.2592	3.5921	3.5921
H21	4.1028	4.1028	1.9643	2.6748	4.4866	2.6748	5.1168	5.1168	0.9696	3.0951	5.9009	3.0951	4.5506	4.5506	2.8167	2.5851	4.4110	2.5851	5.1259	5.1259		3.5921	6.2592	3.5921
H22	2.6748	4.4866	2.6748	1.9643	4.1028	4.1028	3.0951	5.9009	3.0951	0.9696	5.1168	5.1168	2.5851	4.4110	2.5851	2.8167	4.5506	4.5506	3.5921	6.2592	3.5921		5.1259	5.1259
H23	2.6748	2.6748	4.4866	4.1028	1.9643	4.1028	3.0951	3.0951	5.9009	5.1168	0.9696	5.1168	2.5851	2.5851	4.4110	4.5506	2.8167	4.5506	3.5921	3.5921	6.2592	5.1259		5.1259
H24	4.4866	2.6748	2.6748	4.1028	4.1028	1.9643	5.9009	3.0951	3.0951	5.1168	5.1168	0.9696	4.4110	2.5851	2.5851	4.5506	4.5506	2.8167	6.2592	3.5921	3.5921	5.1259	5.1259

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.867	C1	C4	O10	112.963
C1	C4	H16	108.483	C1	C5	C2	109.867
C1	C5	O11	112.963	C1	C5	H17	108.483
C1	O7	H19	109.460	C2	C5	O11	112.963
C2	C5	H17	108.483	C2	C6	C3	109.867
C2	C6	O12	112.963	C2	C6	H18	108.483
C2	O8	H20	109.460	C3	C4	O10	112.963
C3	C4	H16	108.483	C3	C6	O12	112.963
C3	C6	H18	108.483	C3	O9	H21	109.460
C4	C1	C5	109.867	C4	C1	O7	112.963
C4	C1	H13	108.483	C4	C3	C6	109.867
C4	C3	O9	112.963	C4	C3	H15	108.483
C4	O10	H22	109.460	C5	C1	O7	112.963
C5	C1	H13	108.483	C5	C2	C6	109.867
C5	C2	O8	112.963	C5	C2	H14	108.483
C5	O11	H23	109.460	C6	C2	O8	112.963
C6	C2	H14	108.483	C6	C3	O9	112.963
C6	C3	H15	108.483	C6	O12	H24	109.460
O7	C1	H13	103.741	O8	C2	H14	103.741
O9	C3	H15	103.741	O10	C4	H16	103.741
O11	C5	H17	103.741	O12	C6	H18	103.741

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	C	-0.071
6	C	-0.071
7	O	-0.421
8	O	-0.421
9	O	-0.421
10	O	-0.421
11	O	-0.421
12	O	-0.421
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144
17	H	0.144
18	H	0.144
19	H	0.347
20	H	0.347
21	H	0.347
22	H	0.347
23	H	0.347
24	H	0.347

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.205	0.000	0.000
y	0.000	15.206	0.001
z	0.000	0.001	12.627

<r²> (average value of r²) Å²

<r²>	597.546
(<r²>)^1/2	24.445

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)