CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-685.499097
Energy at 298.15K
HF Energy	-683.455519
Nuclear repulsion energy	828.760926

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3852	3679	0.00
2	A_1g	3028	2892	0.00
3	A_1g	1487	1420	0.00
4	A_1g	1390	1328	0.00
5	A_1g	1241	1185	0.00
6	A_1g	1038	992	0.00
7	A_1g	455	435	0.00
8	A_1g	121	116	0.00
9	A_1u	1386	1324	0.00
10	A_1u	1085	1037	0.00
11	A_1u	345	329	0.00
12	A_1u	107i	102i	0.00
13	A_2g	1200	1146	0.00
14	A_2g	655	626	0.00
15	A_2g	96i	91i	0.00
16	A_2u	3851	3678	50.25
17	A_2u	3057	2920	168.74
18	A_2u	1492	1425	28.31
19	A_2u	1324	1265	4.42
20	A_2u	1186	1133	34.62
21	A_2u	588	561	0.47
22	A_2u	236	226	27.86
23	E_g	3851	3678	0.00
23	E_g	3851	3678	0.00
24	E_g	3033	2897	0.00
24	E_g	3033	2897	0.00
25	E_g	1473	1407	0.00
25	E_g	1473	1407	0.00
26	E_g	1441	1376	0.00
26	E_g	1441	1376	0.00
27	E_g	1243	1187	0.00
27	E_g	1243	1187	0.00
28	E_g	1199	1146	0.00
28	E_g	1199	1146	0.00
29	E_g	1059	1011	0.00
29	E_g	1059	1011	0.00
30	E_g	417	398	0.00
30	E_g	417	398	0.00
31	E_g	385	368	0.00
31	E_g	385	368	0.00
32	E_g	309	296	0.00
32	E_g	309	296	0.00
33	E_g	53i	51i	0.00
33	E_g	53i	51i	0.00
34	E_u	3851	3678	26.37
34	E_u	3851	3678	26.38
35	E_u	3021	2885	1.04
35	E_u	3021	2885	1.04
36	E_u	1471	1405	138.88
36	E_u	1471	1405	138.77
37	E_u	1410	1347	44.65
37	E_u	1410	1347	44.69
38	E_u	1242	1186	177.66
38	E_u	1242	1186	177.54
39	E_u	1190	1137	10.53
39	E_u	1190	1137	10.53
40	E_u	1027	981	252.05
40	E_u	1027	981	251.90
41	E_u	642	613	6.69
41	E_u	642	613	6.64
42	E_u	324	310	100.52
42	E_u	324	310	100.42
43	E_u	138	132	305.70
43	E_u	138	132	306.06
44	E_u	66	63	32.51
44	E_u	66	63	33.25

Unscaled Zero Point Vibrational Energy (zpe) 43145.8 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 41208.6 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/6-311G*

A	B	C
0.03281	0.03281	0.01716

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

Geometric Data calculated at CCD/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.242
C2	0.000	-1.458	0.242
C3	1.263	0.729	0.242
C4	0.000	1.458	-0.242
C5	-1.263	-0.729	-0.242
C6	1.263	-0.729	-0.242
O7	-2.446	1.412	-0.091
O8	0.000	-2.824	-0.091
O9	2.446	1.412	-0.091
O10	0.000	2.824	0.091
O11	-2.446	-1.412	0.091
O12	2.446	-1.412	0.091
H13	-1.258	0.726	1.345
H14	0.000	-1.452	1.345
H15	1.258	0.726	1.345
H16	0.000	1.452	-1.345
H17	-1.258	-0.726	-1.345
H18	1.258	-0.726	-1.345
H19	-2.519	1.455	-1.048
H20	0.000	-2.909	-1.048
H21	2.519	1.455	-1.048
H22	0.000	2.909	1.048
H23	-2.519	-1.455	1.048
H24	2.519	-1.455	1.048

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		2.5255	2.5255	1.5365	1.5365	2.9561	1.4060	3.7854	3.7854	2.4507	2.4507	4.2846	1.1029	2.7513	2.7513	2.1535	2.1535	3.3152	1.9415	4.0613	4.0613	2.6449	2.6449	4.4408
C2	2.5255		2.5255	2.9561	1.5365	1.5365	3.7854	1.4060	3.7854	4.2846	2.4507	2.4507	2.7513	1.1029	2.7513	3.3152	2.1535	2.1535	4.0613	1.9415	4.0613	4.4408	2.6449	2.6449
C3	2.5255	2.5255		1.5365	2.9561	1.5365	3.7854	3.7854	1.4060	2.4507	4.2846	2.4507	2.7513	2.7513	1.1029	2.1535	3.3152	2.1535	4.0613	4.0613	1.9415	2.6449	4.4408	2.6449
C4	1.5365	2.9561	1.5365		2.5255	2.5255	2.4507	4.2846	2.4507	1.4060	3.7854	3.7854	2.1535	3.3152	2.1535	1.1029	2.7513	2.7513	2.6449	4.4408	2.6449	1.9415	4.0613	4.0613
C5	1.5365	1.5365	2.9561	2.5255		2.5255	2.4507	2.4507	4.2846	3.7854	1.4060	3.7854	2.1535	2.1535	3.3152	2.7513	1.1029	2.7513	2.6449	2.6449	4.4408	4.0613	1.9415	4.0613
C6	2.9561	1.5365	1.5365	2.5255	2.5255		4.2846	2.4507	2.4507	3.7854	3.7854	1.4060	3.3152	2.1535	2.1535	2.7513	2.7513	1.1029	4.4408	2.6449	2.6449	4.0613	4.0613	1.9415
O7	1.4060	3.7854	3.7854	2.4507	2.4507	4.2846		4.8911	4.8911	2.8298	2.8298	5.6507	1.9861	4.0310	4.0310	2.7486	2.7486	4.4563	0.9602	5.0563	5.0563	3.0854	3.0854	5.8450
O8	3.7854	1.4060	3.7854	4.2846	2.4507	2.4507	4.8911		4.8911	5.6507	2.8298	2.8298	4.0310	1.9861	4.0310	4.4563	2.7486	2.7486	5.0563	0.9602	5.0563	5.8450	3.0854	3.0854
O9	3.7854	3.7854	1.4060	2.4507	4.2846	2.4507	4.8911	4.8911		2.8298	5.6507	2.8298	4.0310	4.0310	1.9861	2.7486	4.4563	2.7486	5.0563	5.0563	0.9602	3.0854	5.8450	3.0854
O10	2.4507	4.2846	2.4507	1.4060	3.7854	3.7854	2.8298	5.6507	2.8298		4.8911	4.8911	2.7486	4.4563	2.7486	1.9861	4.0310	4.0310	3.0854	5.8450	3.0854	0.9602	5.0563	5.0563
O11	2.4507	2.4507	4.2846	3.7854	1.4060	3.7854	2.8298	2.8298	5.6507	4.8911		4.8911	2.7486	2.7486	4.4563	4.0310	1.9861	4.0310	3.0854	3.0854	5.8450	5.0563	0.9602	5.0563
O12	4.2846	2.4507	2.4507	3.7854	3.7854	1.4060	5.6507	2.8298	2.8298	4.8911	4.8911		4.4563	2.7486	2.7486	4.0310	4.0310	1.9861	5.8450	3.0854	3.0854	5.0563	5.0563	0.9602
H13	1.1029	2.7513	2.7513	2.1535	2.1535	3.3152	1.9861	4.0310	4.0310	2.7486	2.7486	4.4563		2.5156	2.5156	3.0573	3.0573	3.9592	2.8014	4.5302	4.5302	2.5368	2.5368	4.3715
H14	2.7513	1.1029	2.7513	3.3152	2.1535	2.1535	4.0310	1.9861	4.0310	4.4563	2.7486	2.7486	2.5156		2.5156	3.9592	3.0573	3.0573	4.5302	2.8014	4.5302	4.3715	2.5368	2.5368
H15	2.7513	2.7513	1.1029	2.1535	3.3152	2.1535	4.0310	4.0310	1.9861	2.7486	4.4563	2.7486	2.5156	2.5156		3.0573	3.9592	3.0573	4.5302	4.5302	2.8014	2.5368	4.3715	2.5368
H16	2.1535	3.3152	2.1535	1.1029	2.7513	2.7513	2.7486	4.4563	2.7486	1.9861	4.0310	4.0310	3.0573	3.9592	3.0573		2.5156	2.5156	2.5368	4.3715	2.5368	2.8014	4.5302	4.5302
H17	2.1535	2.1535	3.3152	2.7513	1.1029	2.7513	2.7486	2.7486	4.4563	4.0310	1.9861	4.0310	3.0573	3.0573	3.9592	2.5156		2.5156	2.5368	2.5368	4.3715	4.5302	2.8014	4.5302
H18	3.3152	2.1535	2.1535	2.7513	2.7513	1.1029	4.4563	2.7486	2.7486	4.0310	4.0310	1.9861	3.9592	3.0573	3.0573	2.5156	2.5156		4.3715	2.5368	2.5368	4.5302	4.5302	2.8014
H19	1.9415	4.0613	4.0613	2.6449	2.6449	4.4408	0.9602	5.0563	5.0563	3.0854	3.0854	5.8450	2.8014	4.5302	4.5302	2.5368	2.5368	4.3715		5.0386	5.0386	3.5852	3.5852	6.1839
H20	4.0613	1.9415	4.0613	4.4408	2.6449	2.6449	5.0563	0.9602	5.0563	5.8450	3.0854	3.0854	4.5302	2.8014	4.5302	4.3715	2.5368	2.5368	5.0386		5.0386	6.1839	3.5852	3.5852
H21	4.0613	4.0613	1.9415	2.6449	4.4408	2.6449	5.0563	5.0563	0.9602	3.0854	5.8450	3.0854	4.5302	4.5302	2.8014	2.5368	4.3715	2.5368	5.0386	5.0386		3.5852	6.1839	3.5852
H22	2.6449	4.4408	2.6449	1.9415	4.0613	4.0613	3.0854	5.8450	3.0854	0.9602	5.0563	5.0563	2.5368	4.3715	2.5368	2.8014	4.5302	4.5302	3.5852	6.1839	3.5852		5.0386	5.0386
H23	2.6449	2.6449	4.4408	4.0613	1.9415	4.0613	3.0854	3.0854	5.8450	5.0563	0.9602	5.0563	2.5368	2.5368	4.3715	4.5302	2.8014	4.5302	3.5852	3.5852	6.1839	5.0386		5.0386
H24	4.4408	2.6449	2.6449	4.0613	4.0613	1.9415	5.8450	3.0854	3.0854	5.0563	5.0563	0.9602	4.3715	2.5368	2.5368	4.5302	4.5302	2.8014	6.1839	3.5852	3.5852	5.0386	5.0386

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.539	C1	C4	O10	112.714
C1	C4	H16	108.233	C1	C5	C2	110.539
C1	C5	O11	112.714	C1	C5	H17	108.233
C1	O7	H19	108.810	C2	C5	O11	112.714
C2	C5	H17	108.233	C2	C6	C3	110.539
C2	C6	O12	112.714	C2	C6	H18	108.233
C2	O8	H20	108.810	C3	C4	O10	112.714
C3	C4	H16	108.233	C3	C6	O12	112.714
C3	C6	H18	108.233	C3	O9	H21	108.810
C4	C1	C5	110.539	C4	C1	O7	112.714
C4	C1	H13	108.233	C4	C3	C6	110.539
C4	C3	O9	112.714	C4	C3	H15	108.233
C4	O10	H22	108.810	C5	C1	O7	112.714
C5	C1	H13	108.233	C5	C2	C6	110.539
C5	C2	O8	112.714	C5	C2	H14	108.233
C5	O11	H23	108.810	C6	C2	O8	112.714
C6	C2	H14	108.233	C6	C3	O9	112.714
C6	C3	H15	108.233	C6	O12	H24	108.810
O7	C1	H13	104.020	O8	C2	H14	104.020
O9	C3	H15	104.020	O10	C4	H16	104.020
O11	C5	H17	104.020	O12	C6	H18	104.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)