CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-686.486785
Energy at 298.15K
HF Energy	-686.486785
Nuclear repulsion energy	829.973117

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3863	3687	0.00
2	A_1g	3007	2870	0.00
3	A_1g	1454	1387	0.00
4	A_1g	1353	1291	0.00
5	A_1g	1227	1171	0.00
6	A_1g	1019	972	0.00
7	A_1g	453	432	0.00
8	A_1g	125	119	0.00
9	A_1u	1340	1279	0.00
10	A_1u	1041	993	0.00
11	A_1u	322	308	0.00
12	A_1u	40i	38i	0.00
13	A_2g	1169	1116	0.00
14	A_2g	650	620	0.00
15	A_2g	40i	38i	0.00
16	A_2u	3862	3685	91.72
17	A_2u	3037	2898	190.42
18	A_2u	1452	1386	27.26
19	A_2u	1302	1242	0.04
20	A_2u	1155	1102	26.81
21	A_2u	585	558	0.37
22	A_2u	232	222	23.56
23	E_g	3862	3685	0.00
23	E_g	3862	3685	0.00
24	E_g	3013	2875	0.00
24	E_g	3013	2875	0.00
25	E_g	1432	1366	0.00
25	E_g	1432	1366	0.00
26	E_g	1399	1335	0.00
26	E_g	1399	1335	0.00
27	E_g	1218	1162	0.00
27	E_g	1218	1162	0.00
28	E_g	1167	1114	0.00
28	E_g	1167	1114	0.00
29	E_g	1039	991	0.00
29	E_g	1039	991	0.00
30	E_g	415	396	0.00
30	E_g	415	396	0.00
31	E_g	378	361	0.00
31	E_g	378	361	0.00
32	E_g	293	280	0.00
32	E_g	293	280	0.00
33	E_g	67	64	0.00
33	E_g	67	64	0.00
34	E_u	3862	3686	20.93
34	E_u	3862	3686	20.94
35	E_u	3000	2863	1.02
35	E_u	3000	2863	1.02
36	E_u	1433	1367	135.59
36	E_u	1433	1367	135.55
37	E_u	1374	1311	51.48
37	E_u	1374	1311	51.47
38	E_u	1205	1150	210.70
38	E_u	1205	1150	210.63
39	E_u	1173	1120	22.43
39	E_u	1173	1120	22.50
40	E_u	1009	963	248.06
40	E_u	1009	963	248.10
41	E_u	637	608	4.89
41	E_u	637	608	4.89
42	E_u	315	301	85.82
42	E_u	315	301	85.85
43	E_u	155	148	287.30
43	E_u	155	148	287.23
44	E_u	73	70	11.96
44	E_u	73	70	11.96

Unscaled Zero Point Vibrational Energy (zpe) 42800.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 40844.0 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 HSEh1PBE/6-31G**

A	B	C
0.03292	0.03292	0.01720

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.245
C2	0.000	-1.456	0.245
C3	1.261	0.728	0.245
C4	0.000	1.456	-0.245
C5	-1.261	-0.728	-0.245
C6	1.261	-0.728	-0.245
O7	-2.443	1.410	-0.069
O8	0.000	-2.821	-0.069
O9	2.443	1.410	-0.069
O10	0.000	2.821	0.069
O11	-2.443	-1.410	0.069
O12	2.443	-1.410	0.069
H13	-1.236	0.714	1.348
H14	0.000	-1.427	1.348
H15	1.236	0.714	1.348
H16	0.000	1.427	-1.348
H17	-1.236	-0.714	-1.348
H18	1.236	-0.714	-1.348
H19	-2.522	1.456	-1.028
H20	0.000	-2.912	-1.028
H21	2.522	1.456	-1.028
H22	0.000	2.912	1.028
H23	-2.522	-1.456	1.028
H24	2.522	-1.456	1.028

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		2.5219	2.5219	1.5365	1.5365	2.9531	1.4007	3.7794	3.7794	2.4498	2.4498	4.2806	1.1032	2.7298	2.7298	2.1491	2.1491	3.2945	1.9345	4.0572	4.0572	2.6405	2.6405	4.4375
C2	2.5219		2.5219	2.9531	1.5365	1.5365	3.7794	1.4007	3.7794	4.2806	2.4498	2.4498	2.7298	1.1032	2.7298	3.2945	2.1491	2.1491	4.0572	1.9345	4.0572	4.4375	2.6405	2.6405
C3	2.5219	2.5219		1.5365	2.9531	1.5365	3.7794	3.7794	1.4007	2.4498	4.2806	2.4498	2.7298	2.7298	1.1032	2.1491	3.2945	2.1491	4.0572	4.0572	1.9345	2.6405	4.4375	2.6405
C4	1.5365	2.9531	1.5365		2.5219	2.5219	2.4498	4.2806	2.4498	1.4007	3.7794	3.7794	2.1491	3.2945	2.1491	1.1032	2.7298	2.7298	2.6405	4.4375	2.6405	1.9345	4.0572	4.0572
C5	1.5365	1.5365	2.9531	2.5219		2.5219	2.4498	2.4498	4.2806	3.7794	1.4007	3.7794	2.1491	2.1491	3.2945	2.7298	1.1032	2.7298	2.6405	2.6405	4.4375	4.0572	1.9345	4.0572
C6	2.9531	1.5365	1.5365	2.5219	2.5219		4.2806	2.4498	2.4498	3.7794	3.7794	1.4007	3.2945	2.1491	2.1491	2.7298	2.7298	1.1032	4.4375	2.6405	2.6405	4.0572	4.0572	1.9345
O7	1.4007	3.7794	3.7794	2.4498	2.4498	4.2806		4.8861	4.8861	2.8244	2.8244	5.6436	1.9877	4.0038	4.0038	2.7577	2.7577	4.4367	0.9636	5.0568	5.0568	3.0704	3.0704	5.8370
O8	3.7794	1.4007	3.7794	4.2806	2.4498	2.4498	4.8861		4.8861	5.6436	2.8244	2.8244	4.0038	1.9877	4.0038	4.4367	2.7577	2.7577	5.0568	0.9636	5.0568	5.8370	3.0704	3.0704
O9	3.7794	3.7794	1.4007	2.4498	4.2806	2.4498	4.8861	4.8861		2.8244	5.6436	2.8244	4.0038	4.0038	1.9877	2.7577	4.4367	2.7577	5.0568	5.0568	0.9636	3.0704	5.8370	3.0704
O10	2.4498	4.2806	2.4498	1.4007	3.7794	3.7794	2.8244	5.6436	2.8244		4.8861	4.8861	2.7577	4.4367	2.7577	1.9877	4.0038	4.0038	3.0704	5.8370	3.0704	0.9636	5.0568	5.0568
O11	2.4498	2.4498	4.2806	3.7794	1.4007	3.7794	2.8244	2.8244	5.6436	4.8861		4.8861	2.7577	2.7577	4.4367	4.0038	1.9877	4.0038	3.0704	3.0704	5.8370	5.0568	0.9636	5.0568
O12	4.2806	2.4498	2.4498	3.7794	3.7794	1.4007	5.6436	2.8244	2.8244	4.8861	4.8861		4.4367	2.7577	2.7577	4.0038	4.0038	1.9877	5.8370	3.0704	3.0704	5.0568	5.0568	0.9636
H13	1.1032	2.7298	2.7298	2.1491	2.1491	3.2945	1.9877	4.0038	4.0038	2.7577	2.7577	4.4367		2.4723	2.4723	3.0510	3.0510	3.9269	2.8022	4.5079	4.5079	2.5421	2.5421	4.3510
H14	2.7298	1.1032	2.7298	3.2945	2.1491	2.1491	4.0038	1.9877	4.0038	4.4367	2.7577	2.7577	2.4723		2.4723	3.9269	3.0510	3.0510	4.5079	2.8022	4.5079	4.3510	2.5421	2.5421
H15	2.7298	2.7298	1.1032	2.1491	3.2945	2.1491	4.0038	4.0038	1.9877	2.7577	4.4367	2.7577	2.4723	2.4723		3.0510	3.9269	3.0510	4.5079	4.5079	2.8022	2.5421	4.3510	2.5421
H16	2.1491	3.2945	2.1491	1.1032	2.7298	2.7298	2.7577	4.4367	2.7577	1.9877	4.0038	4.0038	3.0510	3.9269	3.0510		2.4723	2.4723	2.5421	4.3510	2.5421	2.8022	4.5079	4.5079
H17	2.1491	2.1491	3.2945	2.7298	1.1032	2.7298	2.7577	2.7577	4.4367	4.0038	1.9877	4.0038	3.0510	3.0510	3.9269	2.4723		2.4723	2.5421	2.5421	4.3510	4.5079	2.8022	4.5079
H18	3.2945	2.1491	2.1491	2.7298	2.7298	1.1032	4.4367	2.7577	2.7577	4.0038	4.0038	1.9877	3.9269	3.0510	3.0510	2.4723	2.4723		4.3510	2.5421	2.5421	4.5079	4.5079	2.8022
H19	1.9345	4.0572	4.0572	2.6405	2.6405	4.4375	0.9636	5.0568	5.0568	3.0704	3.0704	5.8370	2.8022	4.5079	4.5079	2.5421	2.5421	4.3510		5.0435	5.0435	3.5650	3.5650	6.1763
H20	4.0572	1.9345	4.0572	4.4375	2.6405	2.6405	5.0568	0.9636	5.0568	5.8370	3.0704	3.0704	4.5079	2.8022	4.5079	4.3510	2.5421	2.5421	5.0435		5.0435	6.1763	3.5650	3.5650
H21	4.0572	4.0572	1.9345	2.6405	4.4375	2.6405	5.0568	5.0568	0.9636	3.0704	5.8370	3.0704	4.5079	4.5079	2.8022	2.5421	4.3510	2.5421	5.0435	5.0435		3.5650	6.1763	3.5650
H22	2.6405	4.4375	2.6405	1.9345	4.0572	4.0572	3.0704	5.8370	3.0704	0.9636	5.0568	5.0568	2.5421	4.3510	2.5421	2.8022	4.5079	4.5079	3.5650	6.1763	3.5650		5.0435	5.0435
H23	2.6405	2.6405	4.4375	4.0572	1.9345	4.0572	3.0704	3.0704	5.8370	5.0568	0.9636	5.0568	2.5421	2.5421	4.3510	4.5079	2.8022	4.5079	3.5650	3.5650	6.1763	5.0435		5.0435
H24	4.4375	2.6405	2.6405	4.0572	4.0572	1.9345	5.8370	3.0704	3.0704	5.0568	5.0568	0.9636	4.3510	2.5421	2.5421	4.5079	4.5079	2.8022	6.1763	3.5650	3.5650	5.0435	5.0435

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.302	C1	C4	O10	112.955
C1	C4	H16	107.878	C1	C5	C2	110.303
C1	C5	O11	112.955	C1	C5	H17	107.878
C1	O7	H19	108.388	C2	C5	O11	112.955
C2	C5	H17	107.878	C2	C6	C3	110.303
C2	C6	O12	112.955	C2	C6	H18	107.878
C2	O8	H20	108.388	C3	C4	O10	112.955
C3	C4	H16	107.878	C3	C6	O12	112.955
C3	C6	H18	107.878	C3	O9	H21	108.388
C4	C1	C5	110.303	C4	C1	O7	112.955
C4	C1	H13	107.878	C4	C3	C6	110.303
C4	C3	O9	112.955	C4	C3	H15	107.878
C4	O10	H22	108.388	C5	C1	O7	112.955
C5	C1	H13	107.878	C5	C2	C6	110.302
C5	C2	O8	112.955	C5	C2	H14	107.878
C5	O11	H23	108.388	C6	C2	O8	112.955
C6	C2	H14	107.878	C6	C3	O9	112.955
C6	C3	H15	107.878	C6	O12	H24	108.388
O7	C1	H13	104.461	O8	C2	H14	104.461
O9	C3	H15	104.461	O10	C4	H16	104.461
O11	C5	H17	104.461	O12	C6	H18	104.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.111
2	C	0.111
3	C	0.111
4	C	0.111
5	C	0.111
6	C	0.111
7	O	-0.531
8	O	-0.531
9	O	-0.531
10	O	-0.531
11	O	-0.531
12	O	-0.531
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.103
19	H	0.318
20	H	0.318
21	H	0.318
22	H	0.318
23	H	0.318
24	H	0.318

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	-82.775	0.000	0.000
y	0.000	-82.775	0.000
z	0.000	0.000	-55.618

Traceless
	x	y	z
x	-13.578	0.000	0.000
y	0.000	-13.578	0.000
z	0.000	0.000	27.156

Polar
3z²-r²	54.313
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	12.201	0.000	0.000
y	0.000	12.200	-0.000
z	0.000	-0.000	11.374

<r²> (average value of r²) Å²

<r²>	587.090
(<r²>)^1/2	24.230

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HSEh1PBE/6-31G**

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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)