CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-685.321904
Energy at 298.15K
HF Energy	-683.340145
Nuclear repulsion energy	828.173593

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3910	3666	0.00
2	A_1g	3073	2882	0.00
3	A_1g	1486	1393	0.00
4	A_1g	1382	1295	0.00
5	A_1g	1238	1160	0.00
6	A_1g	1043	978	0.00
7	A_1g	457	429	0.00
8	A_1g	125	117	0.00
9	A_1u	1399	1312	0.00
10	A_1u	1090	1022	0.00
11	A_1u	332	312	0.00
12	A_1u	27i	25i	0.00
13	A_2g	1213	1138	0.00
14	A_2g	658	617	0.00
15	A_2g	68	64	0.00
16	A_2u	3908	3664	88.72
17	A_2u	3102	2908	170.16
18	A_2u	1485	1392	28.48
19	A_2u	1327	1244	0.59
20	A_2u	1172	1099	31.21
21	A_2u	590	553	0.23
22	A_2u	238	223	27.75
23	E_g	3908	3664	0.00
23	E_g	3908	3664	0.00
24	E_g	3078	2886	0.00
24	E_g	3078	2886	0.00
25	E_g	1468	1376	0.00
25	E_g	1468	1376	0.00
26	E_g	1448	1358	0.00
26	E_g	1448	1358	0.00
27	E_g	1246	1168	0.00
27	E_g	1246	1168	0.00
28	E_g	1195	1121	0.00
28	E_g	1195	1121	0.00
29	E_g	1056	990	0.00
29	E_g	1056	990	0.00
30	E_g	420	394	0.00
30	E_g	420	394	0.00
31	E_g	390	365	0.00
31	E_g	390	365	0.00
32	E_g	302	283	0.00
32	E_g	302	283	0.00
33	E_g	81	76	0.00
33	E_g	81	76	0.00
34	E_u	3908	3664	21.75
34	E_u	3908	3664	21.75
35	E_u	3067	2875	0.82
35	E_u	3067	2875	0.82
36	E_u	1470	1378	123.47
36	E_u	1470	1378	123.54
37	E_u	1411	1323	68.34
37	E_u	1411	1323	68.35
38	E_u	1234	1157	141.68
38	E_u	1234	1157	141.63
39	E_u	1198	1124	20.41
39	E_u	1198	1124	20.40
40	E_u	1025	961	255.15
40	E_u	1025	961	255.06
41	E_u	648	608	5.22
41	E_u	648	608	5.20
42	E_u	319	299	85.35
42	E_u	319	299	85.23
43	E_u	171	160	298.49
43	E_u	171	160	298.47
44	E_u	74	70	16.31
44	E_u	74	70	16.56

Unscaled Zero Point Vibrational Energy (zpe) 43752.1 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 41022.0 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 CCD/6-31G**

A	B	C
0.03277	0.03277	0.01714

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	0.729	0.243
C2	0.000	-1.457	0.243
C3	1.262	0.729	0.243
C4	0.000	1.457	-0.243
C5	-1.262	-0.729	-0.243
C6	1.262	-0.729	-0.243
O7	-2.448	1.414	-0.094
O8	0.000	-2.827	-0.094
O9	2.448	1.414	-0.094
O10	0.000	2.827	0.094
O11	-2.448	-1.414	0.094
O12	2.448	-1.414	0.094
H13	-1.252	0.723	1.341
H14	0.000	-1.446	1.341
H15	1.252	0.723	1.341
H16	0.000	1.446	-1.341
H17	-1.252	-0.723	-1.341
H18	1.252	-0.723	-1.341
H19	-2.514	1.452	-1.054
H20	0.000	-2.903	-1.054
H21	2.514	1.452	-1.054
H22	0.000	2.903	1.054
H23	-2.514	-1.452	1.054
H24	2.514	-1.452	1.054

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		2.5244	2.5244	1.5364	1.5364	2.9552	1.4105	3.7883	3.7883	2.4533	2.4533	4.2872	1.0983	2.7435	2.7435	2.1487	2.1487	3.3072	1.9422	4.0578	4.0578	2.6417	2.6417	4.4353
C2	2.5244		2.5244	2.9552	1.5364	1.5364	3.7883	1.4105	3.7883	4.2872	2.4533	2.4533	2.7435	1.0983	2.7435	3.3072	2.1487	2.1487	4.0578	1.9422	4.0578	4.4353	2.6417	2.6417
C3	2.5244	2.5244		1.5364	2.9552	1.5364	3.7883	3.7883	1.4105	2.4533	4.2872	2.4533	2.7435	2.7435	1.0983	2.1487	3.3072	2.1487	4.0578	4.0578	1.9422	2.6417	4.4353	2.6417
C4	1.5364	2.9552	1.5364		2.5244	2.5244	2.4533	4.2872	2.4533	1.4105	3.7883	3.7883	2.1487	3.3072	2.1487	1.0983	2.7435	2.7435	2.6417	4.4353	2.6417	1.9422	4.0578	4.0578
C5	1.5364	1.5364	2.9552	2.5244		2.5244	2.4533	2.4533	4.2872	3.7883	1.4105	3.7883	2.1487	2.1487	3.3072	2.7435	1.0983	2.7435	2.6417	2.6417	4.4353	4.0578	1.9422	4.0578
C6	2.9552	1.5364	1.5364	2.5244	2.5244		4.2872	2.4533	2.4533	3.7883	3.7883	1.4105	3.3072	2.1487	2.1487	2.7435	2.7435	1.0983	4.4353	2.6417	2.6417	4.0578	4.0578	1.9422
O7	1.4105	3.7883	3.7883	2.4533	2.4533	4.2872		4.8967	4.8967	2.8334	2.8334	5.6574	1.9922	4.0285	4.0285	2.7480	2.7480	4.4510	0.9630	5.0547	5.0547	3.0872	3.0872	5.8441
O8	3.7883	1.4105	3.7883	4.2872	2.4533	2.4533	4.8967		4.8967	5.6574	2.8334	2.8334	4.0285	1.9922	4.0285	4.4510	2.7480	2.7480	5.0547	0.9630	5.0547	5.8441	3.0872	3.0872
O9	3.7883	3.7883	1.4105	2.4533	4.2872	2.4533	4.8967	4.8967		2.8334	5.6574	2.8334	4.0285	4.0285	1.9922	2.7480	4.4510	2.7480	5.0547	5.0547	0.9630	3.0872	5.8441	3.0872
O10	2.4533	4.2872	2.4533	1.4105	3.7883	3.7883	2.8334	5.6574	2.8334		4.8967	4.8967	2.7480	4.4510	2.7480	1.9922	4.0285	4.0285	3.0872	5.8441	3.0872	0.9630	5.0547	5.0547
O11	2.4533	2.4533	4.2872	3.7883	1.4105	3.7883	2.8334	2.8334	5.6574	4.8967		4.8967	2.7480	2.7480	4.4510	4.0285	1.9922	4.0285	3.0872	3.0872	5.8441	5.0547	0.9630	5.0547
O12	4.2872	2.4533	2.4533	3.7883	3.7883	1.4105	5.6574	2.8334	2.8334	4.8967	4.8967		4.4510	2.7480	2.7480	4.0285	4.0285	1.9922	5.8441	3.0872	3.0872	5.0547	5.0547	0.9630
H13	1.0983	2.7435	2.7435	2.1487	2.1487	3.3072	1.9922	4.0285	4.0285	2.7480	2.7480	4.4510		2.5038	2.5038	3.0473	3.0473	3.9439	2.8039	4.5223	4.5223	2.5305	2.5305	4.3581
H14	2.7435	1.0983	2.7435	3.3072	2.1487	2.1487	4.0285	1.9922	4.0285	4.4510	2.7480	2.7480	2.5038		2.5038	3.9439	3.0473	3.0473	4.5223	2.8039	4.5223	4.3581	2.5305	2.5305
H15	2.7435	2.7435	1.0983	2.1487	3.3072	2.1487	4.0285	4.0285	1.9922	2.7480	4.4510	2.7480	2.5038	2.5038		3.0473	3.9439	3.0473	4.5223	4.5223	2.8039	2.5305	4.3581	2.5305
H16	2.1487	3.3072	2.1487	1.0983	2.7435	2.7435	2.7480	4.4510	2.7480	1.9922	4.0285	4.0285	3.0473	3.9439	3.0473		2.5038	2.5038	2.5305	4.3581	2.5305	2.8039	4.5223	4.5223
H17	2.1487	2.1487	3.3072	2.7435	1.0983	2.7435	2.7480	2.7480	4.4510	4.0285	1.9922	4.0285	3.0473	3.0473	3.9439	2.5038		2.5038	2.5305	2.5305	4.3581	4.5223	2.8039	4.5223
H18	3.3072	2.1487	2.1487	2.7435	2.7435	1.0983	4.4510	2.7480	2.7480	4.0285	4.0285	1.9922	3.9439	3.0473	3.0473	2.5038	2.5038		4.3581	2.5305	2.5305	4.5223	4.5223	2.8039
H19	1.9422	4.0578	4.0578	2.6417	2.6417	4.4353	0.9630	5.0547	5.0547	3.0872	3.0872	5.8441	2.8039	4.5223	4.5223	2.5305	2.5305	4.3581		5.0283	5.0283	3.5877	3.5877	6.1770
H20	4.0578	1.9422	4.0578	4.4353	2.6417	2.6417	5.0547	0.9630	5.0547	5.8441	3.0872	3.0872	4.5223	2.8039	4.5223	4.3581	2.5305	2.5305	5.0283		5.0283	6.1770	3.5877	3.5877
H21	4.0578	4.0578	1.9422	2.6417	4.4353	2.6417	5.0547	5.0547	0.9630	3.0872	5.8441	3.0872	4.5223	4.5223	2.8039	2.5305	4.3581	2.5305	5.0283	5.0283		3.5877	6.1770	3.5877
H22	2.6417	4.4353	2.6417	1.9422	4.0578	4.0578	3.0872	5.8441	3.0872	0.9630	5.0547	5.0547	2.5305	4.3581	2.5305	2.8039	4.5223	4.5223	3.5877	6.1770	3.5877		5.0283	5.0283
H23	2.6417	2.6417	4.4353	4.0578	1.9422	4.0578	3.0872	3.0872	5.8441	5.0547	0.9630	5.0547	2.5305	2.5305	4.3581	4.5223	2.8039	4.5223	3.5877	3.5877	6.1770	5.0283		5.0283
H24	4.4353	2.6417	2.6417	4.0578	4.0578	1.9422	5.8441	3.0872	3.0872	5.0547	5.0547	0.9630	4.3581	2.5305	2.5305	4.5223	4.5223	2.8039	6.1770	3.5877	3.5877	5.0283	5.0283

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.477	C1	C4	O10	112.642
C1	C4	H16	108.134	C1	C5	C2	110.477
C1	C5	O11	112.642	C1	C5	H17	108.134
C1	O7	H19	108.348	C2	C5	O11	112.642
C2	C5	H17	108.134	C2	C6	C3	110.477
C2	C6	O12	112.642	C2	C6	H18	108.134
C2	O8	H20	108.348	C3	C4	O10	112.642
C3	C4	H16	108.134	C3	C6	O12	112.642
C3	C6	H18	108.134	C3	O9	H21	108.348
C4	C1	C5	110.477	C4	C1	O7	112.642
C4	C1	H13	108.134	C4	C3	C6	110.477
C4	C3	O9	112.642	C4	C3	H15	108.134
C4	O10	H22	108.348	C5	C1	O7	112.642
C5	C1	H13	108.134	C5	C2	C6	110.477
C5	C2	O8	112.642	C5	C2	H14	108.134
C5	O11	H23	108.348	C6	C2	O8	112.642
C6	C2	H14	108.134	C6	C3	O9	112.642
C6	C3	H15	108.134	C6	O12	H24	108.348
O7	C1	H13	104.446	O8	C2	H14	104.446
O9	C3	H15	104.446	O10	C4	H16	104.446
O11	C5	H17	104.446	O12	C6	H18	104.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)