CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-685.715768
Energy at 298.15K	-685.731328
HF Energy	-683.569247
Nuclear repulsion energy	828.496536

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 QCISD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3850	3678	0.00
2	A_1g	3037	2902	0.00
3	A_1g	1475	1410	0.00
4	A_1g	1364	1303	0.00
5	A_1g	1208	1154	0.00
6	A_1g	1036	990	0.00
7	A_1g	453	432	0.00
8	A_1g	119	113	0.00
9	A_1u	1382	1321	0.00
10	A_1u	1068	1020	0.00
11	A_1u	333	318	0.00
12	A_1u	126	120	0.00
13	A_2g	1207	1153	0.00
14	A_2g	661	631	0.00
15	A_2g	78	74	0.00
16	A_2u	3849	3677	88.36
17	A_2u	3068	2931	155.39
18	A_2u	1476	1410	22.61
19	A_2u	1299	1241	2.67
20	A_2u	1156	1105	35.81
21	A_2u	582	556	0.31
22	A_2u	237	226	30.34
23	E_g	3849	3677	0.00
23	E_g	3849	3677	0.00
24	E_g	3043	2907	0.00
24	E_g	3043	2907	0.00
25	E_g	1461	1396	0.00
25	E_g	1461	1396	0.00
26	E_g	1427	1363	0.00
26	E_g	1427	1363	0.00
27	E_g	1230	1175	0.00
27	E_g	1230	1175	0.00
28	E_g	1175	1122	0.00
28	E_g	1175	1122	0.00
29	E_g	1037	991	0.00
29	E_g	1037	991	0.00
30	E_g	420	401	0.00
30	E_g	419	401	0.00
31	E_g	381	364	0.00
31	E_g	381	364	0.00
32	E_g	302	289	0.00
32	E_g	302	289	0.00
33	E_g	129	123	0.00
33	E_g	129	123	0.00
34	E_u	3849	3677	34.53
34	E_u	3849	3677	34.53
35	E_u	3031	2895	3.10
35	E_u	3031	2895	3.10
36	E_u	1461	1395	111.50
36	E_u	1461	1395	111.45
37	E_u	1393	1331	33.08
37	E_u	1393	1331	33.07
38	E_u	1228	1173	122.64
38	E_u	1228	1173	122.58
39	E_u	1173	1120	26.27
39	E_u	1173	1120	26.26
40	E_u	1011	966	245.35
40	E_u	1011	966	245.27
41	E_u	645	616	6.64
41	E_u	645	616	6.62
42	E_u	322	308	86.58
42	E_u	322	308	86.50
43	E_u	173	165	287.55
43	E_u	173	165	287.59
44	E_u	69	65	7.19
44	E_u	69	65	7.31

Unscaled Zero Point Vibrational Energy (zpe) 43338.9 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 41401.7 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 QCISD/TZVP

A	B	C
0.03280	0.03280	0.01716

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

Geometric Data calculated at QCISD/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.245
C2	0.000	-1.455	0.245
C3	1.260	0.728	0.245
C4	0.000	1.455	-0.245
C5	-1.260	-0.728	-0.245
C6	1.260	-0.728	-0.245
O7	-2.447	1.413	-0.092
O8	0.000	-2.826	-0.092
O9	2.447	1.413	-0.092
O10	0.000	2.826	0.092
O11	-2.447	-1.413	0.092
O12	2.447	-1.413	0.092
H13	-1.251	0.722	1.343
H14	0.000	-1.445	1.343
H15	1.251	0.722	1.343
H16	0.000	1.445	-1.343
H17	-1.251	-0.722	-1.343
H18	1.251	-0.722	-1.343
H19	-2.512	1.450	-1.053
H20	0.000	-2.900	-1.053
H21	2.512	1.450	-1.053
H22	0.000	2.900	1.053
H23	-2.512	-1.450	1.053
H24	2.512	-1.450	1.053

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		2.5208	2.5208	1.5354	1.5354	2.9516	1.4113	3.7855	3.7855	2.4524	2.4524	4.2840	1.0985	2.7412	2.7412	2.1503	2.1503	3.3062	1.9419	4.0539	4.0539	2.6386	2.6386	4.4301
C2	2.5208		2.5208	2.9516	1.5354	1.5354	3.7855	1.4113	3.7855	4.2840	2.4524	2.4524	2.7412	1.0985	2.7412	3.3062	2.1503	2.1503	4.0539	1.9419	4.0539	4.4301	2.6386	2.6386
C3	2.5208	2.5208		1.5354	2.9516	1.5354	3.7855	3.7855	1.4113	2.4524	4.2840	2.4524	2.7412	2.7412	1.0985	2.1503	3.3062	2.1503	4.0539	4.0539	1.9419	2.6386	4.4301	2.6386
C4	1.5354	2.9516	1.5354		2.5208	2.5208	2.4524	4.2840	2.4524	1.4113	3.7855	3.7855	2.1503	3.3062	2.1503	1.0985	2.7412	2.7412	2.6386	4.4301	2.6386	1.9419	4.0539	4.0539
C5	1.5354	1.5354	2.9516	2.5208		2.5208	2.4524	2.4524	4.2840	3.7855	1.4113	3.7855	2.1503	2.1503	3.3062	2.7412	1.0985	2.7412	2.6386	2.6386	4.4301	4.0539	1.9419	4.0539
C6	2.9516	1.5354	1.5354	2.5208	2.5208		4.2840	2.4524	2.4524	3.7855	3.7855	1.4113	3.3062	2.1503	2.1503	2.7412	2.7412	1.0985	4.4301	2.6386	2.6386	4.0539	4.0539	1.9419
O7	1.4113	3.7855	3.7855	2.4524	2.4524	4.2840		4.8946	4.8946	2.8319	2.8319	5.6548	1.9920	4.0268	4.0268	2.7486	2.7486	4.4500	0.9633	5.0514	5.0514	3.0842	3.0842	5.8396
O8	3.7855	1.4113	3.7855	4.2840	2.4524	2.4524	4.8946		4.8946	5.6548	2.8319	2.8319	4.0268	1.9920	4.0268	4.4500	2.7486	2.7486	5.0514	0.9633	5.0514	5.8396	3.0842	3.0842
O9	3.7855	3.7855	1.4113	2.4524	4.2840	2.4524	4.8946	4.8946		2.8319	5.6548	2.8319	4.0268	4.0268	1.9920	2.7486	4.4500	2.7486	5.0514	5.0514	0.9633	3.0842	5.8396	3.0842
O10	2.4524	4.2840	2.4524	1.4113	3.7855	3.7855	2.8319	5.6548	2.8319		4.8946	4.8946	2.7486	4.4500	2.7486	1.9920	4.0268	4.0268	3.0842	5.8396	3.0842	0.9633	5.0514	5.0514
O11	2.4524	2.4524	4.2840	3.7855	1.4113	3.7855	2.8319	2.8319	5.6548	4.8946		4.8946	2.7486	2.7486	4.4500	4.0268	1.9920	4.0268	3.0842	3.0842	5.8396	5.0514	0.9633	5.0514
O12	4.2840	2.4524	2.4524	3.7855	3.7855	1.4113	5.6548	2.8319	2.8319	4.8946	4.8946		4.4500	2.7486	2.7486	4.0268	4.0268	1.9920	5.8396	3.0842	3.0842	5.0514	5.0514	0.9633
H13	1.0985	2.7412	2.7412	2.1503	2.1503	3.3062	1.9920	4.0268	4.0268	2.7486	2.7486	4.4500		2.5022	2.5022	3.0501	3.0501	3.9451	2.8034	4.5198	4.5198	2.5285	2.5285	4.3547
H14	2.7412	1.0985	2.7412	3.3062	2.1503	2.1503	4.0268	1.9920	4.0268	4.4500	2.7486	2.7486	2.5022		2.5022	3.9451	3.0501	3.0501	4.5198	2.8034	4.5198	4.3547	2.5285	2.5285
H15	2.7412	2.7412	1.0985	2.1503	3.3062	2.1503	4.0268	4.0268	1.9920	2.7486	4.4500	2.7486	2.5022	2.5022		3.0501	3.9451	3.0501	4.5198	4.5198	2.8034	2.5285	4.3547	2.5285
H16	2.1503	3.3062	2.1503	1.0985	2.7412	2.7412	2.7486	4.4500	2.7486	1.9920	4.0268	4.0268	3.0501	3.9451	3.0501		2.5022	2.5022	2.5285	4.3547	2.5285	2.8034	4.5198	4.5198
H17	2.1503	2.1503	3.3062	2.7412	1.0985	2.7412	2.7486	2.7486	4.4500	4.0268	1.9920	4.0268	3.0501	3.0501	3.9451	2.5022		2.5022	2.5285	2.5285	4.3547	4.5198	2.8034	4.5198
H18	3.3062	2.1503	2.1503	2.7412	2.7412	1.0985	4.4500	2.7486	2.7486	4.0268	4.0268	1.9920	3.9451	3.0501	3.0501	2.5022	2.5022		4.3547	2.5285	2.5285	4.5198	4.5198	2.8034
H19	1.9419	4.0539	4.0539	2.6386	2.6386	4.4301	0.9633	5.0514	5.0514	3.0842	3.0842	5.8396	2.8034	4.5198	4.5198	2.5285	2.5285	4.3547		5.0236	5.0236	3.5839	3.5839	6.1710
H20	4.0539	1.9419	4.0539	4.4301	2.6386	2.6386	5.0514	0.9633	5.0514	5.8396	3.0842	3.0842	4.5198	2.8034	4.5198	4.3547	2.5285	2.5285	5.0236		5.0236	6.1710	3.5839	3.5839
H21	4.0539	4.0539	1.9419	2.6386	4.4301	2.6386	5.0514	5.0514	0.9633	3.0842	5.8396	3.0842	4.5198	4.5198	2.8034	2.5285	4.3547	2.5285	5.0236	5.0236		3.5839	6.1710	3.5839
H22	2.6386	4.4301	2.6386	1.9419	4.0539	4.0539	3.0842	5.8396	3.0842	0.9633	5.0514	5.0514	2.5285	4.3547	2.5285	2.8034	4.5198	4.5198	3.5839	6.1710	3.5839		5.0236	5.0236
H23	2.6386	2.6386	4.4301	4.0539	1.9419	4.0539	3.0842	3.0842	5.8396	5.0514	0.9633	5.0514	2.5285	2.5285	4.3547	4.5198	2.8034	4.5198	3.5839	3.5839	6.1710	5.0236		5.0236
H24	4.4301	2.6386	2.6386	4.0539	4.0539	1.9419	5.8396	3.0842	3.0842	5.0514	5.0514	0.9633	4.3547	2.5285	2.5285	4.5198	4.5198	2.8034	6.1710	3.5839	3.5839	5.0236	5.0236

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.343	C1	C4	O10	112.591
C1	C4	H16	108.303	C1	C5	C2	110.343
C1	C5	O11	112.591	C1	C5	H17	108.303
C1	O7	H19	108.245	C2	C5	O11	112.591
C2	C5	H17	108.303	C2	C6	C3	110.343
C2	C6	O12	112.591	C2	C6	H18	108.303
C2	O8	H20	108.245	C3	C4	O10	112.591
C3	C4	H16	108.303	C3	C6	O12	112.591
C3	C6	H18	108.303	C3	O9	H21	108.245
C4	C1	C5	110.343	C4	C1	O7	112.591
C4	C1	H13	108.303	C4	C3	C6	110.343
C4	C3	O9	112.591	C4	C3	H15	108.303
C4	O10	H22	108.245	C5	C1	O7	112.591
C5	C1	H13	108.303	C5	C2	C6	110.343
C5	C2	O8	112.591	C5	C2	H14	108.303
C5	O11	H23	108.245	C6	C2	O8	112.591
C6	C2	H14	108.303	C6	C3	O9	112.591
C6	C3	H15	108.303	C6	O12	H24	108.245
O7	C1	H13	104.372	O8	C2	H14	104.372
O9	C3	H15	104.372	O10	C4	H16	104.372
O11	C5	H17	104.372	O12	C6	H18	104.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)