CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-686.730760
Energy at 298.15K
HF Energy	-686.010526
Nuclear repulsion energy	827.378357

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3804	3804	0.00
2	A_1g	3030	3030	0.00
3	A_1g	1472	1472	0.00
4	A_1g	1368	1368	0.00
5	A_1g	1195	1195	0.00
6	A_1g	1021	1021	0.00
7	A_1g	446	446	0.00
8	A_1g	119	119	0.00
9	A_1u	1357	1357	0.00
10	A_1u	1036	1036	0.00
11	A_1u	334	334	0.00
12	A_1u	113i	113i	0.00
13	A_2g	1191	1191	0.00
14	A_2g	643	643	0.00
15	A_2g	88i	88i	0.00
16	A_2u	3803	3803	48.80
17	A_2u	3060	3060	194.01
18	A_2u	1475	1475	25.57
19	A_2u	1295	1295	5.54
20	A_2u	1147	1147	30.25
21	A_2u	577	577	0.47
22	A_2u	232	232	25.58
23	E_g	3803	3803	0.00
23	E_g	3803	3803	0.00
24	E_g	3034	3034	0.00
24	E_g	3034	3034	0.00
25	E_g	1454	1454	0.00
25	E_g	1454	1454	0.00
26	E_g	1409	1409	0.00
26	E_g	1409	1409	0.00
27	E_g	1227	1227	0.00
27	E_g	1227	1227	0.00
28	E_g	1157	1157	0.00
28	E_g	1157	1157	0.00
29	E_g	1021	1021	0.00
29	E_g	1021	1021	0.00
30	E_g	413	413	0.00
30	E_g	413	413	0.00
31	E_g	376	376	0.00
31	E_g	376	376	0.00
32	E_g	302	302	0.00
32	E_g	302	302	0.00
33	E_g	63i	63i	0.00
33	E_g	63i	63i	0.00
34	E_u	3803	3803	27.64
34	E_u	3803	3803	27.66
35	E_u	3021	3021	1.12
35	E_u	3021	3021	1.13
36	E_u	1452	1452	113.80
36	E_u	1451	1451	113.82
37	E_u	1388	1388	54.51
37	E_u	1388	1388	54.48
38	E_u	1220	1220	166.36
38	E_u	1220	1220	166.35
39	E_u	1155	1155	54.32
39	E_u	1155	1155	54.33
40	E_u	999	999	265.38
40	E_u	999	999	265.38
41	E_u	635	635	7.99
41	E_u	635	635	7.99
42	E_u	317	317	99.10
42	E_u	317	317	99.07
43	E_u	137	137	297.18
43	E_u	137	137	297.20
44	E_u	66	66	25.93
44	E_u	66	66	25.89

Unscaled Zero Point Vibrational Energy (zpe) 42525.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42525.4 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 B2PLYP=FULL/6-311G*

A	B	C
0.03270	0.03270	0.01709

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.245
C2	0.000	-1.458	0.245
C3	1.263	0.729	0.245
C4	0.000	1.458	-0.245
C5	-1.263	-0.729	-0.245
C6	1.263	-0.729	-0.245
O7	-2.452	1.415	-0.076
O8	0.000	-2.831	-0.076
O9	2.452	1.415	-0.076
O10	0.000	2.831	0.076
O11	-2.452	-1.415	0.076
O12	2.452	-1.415	0.076
H13	-1.252	0.723	1.343
H14	0.000	-1.446	1.343
H15	1.252	0.723	1.343
H16	0.000	1.446	-1.343
H17	-1.252	-0.723	-1.343
H18	1.252	-0.723	-1.343
H19	-2.536	1.464	-1.033
H20	0.000	-2.928	-1.033
H21	2.536	1.464	-1.033
H22	0.000	2.928	1.033
H23	-2.536	-1.464	1.033
H24	2.536	-1.464	1.033

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		2.5257	2.5257	1.5381	1.5381	2.9572	1.4095	3.7908	3.7908	2.4577	2.4577	4.2923	1.0988	2.7443	2.7443	2.1518	2.1518	3.3097	1.9480	4.0750	4.0750	2.6558	2.6558	4.4569
C2	2.5257		2.5257	2.9572	1.5381	1.5381	3.7908	1.4095	3.7908	4.2923	2.4577	2.4577	2.7443	1.0988	2.7443	3.3097	2.1518	2.1518	4.0749	1.9480	4.0749	4.4569	2.6558	2.6558
C3	2.5257	2.5257		1.5381	2.9572	1.5381	3.7908	3.7908	1.4095	2.4577	4.2923	2.4577	2.7443	2.7443	1.0988	2.1518	3.3097	2.1518	4.0750	4.0750	1.9480	2.6558	4.4569	2.6558
C4	1.5381	2.9572	1.5381		2.5257	2.5257	2.4577	4.2923	2.4577	1.4095	3.7908	3.7908	2.1518	3.3097	2.1518	1.0988	2.7443	2.7443	2.6558	4.4569	2.6558	1.9480	4.0749	4.0749
C5	1.5381	1.5381	2.9572	2.5257		2.5257	2.4577	2.4577	4.2923	3.7908	1.4095	3.7908	2.1518	2.1518	3.3097	2.7443	1.0988	2.7443	2.6558	2.6558	4.4569	4.0750	1.9480	4.0750
C6	2.9572	1.5381	1.5381	2.5257	2.5257		4.2923	2.4577	2.4577	3.7908	3.7908	1.4095	3.3097	2.1518	2.1518	2.7443	2.7443	1.0988	4.4569	2.6558	2.6558	4.0750	4.0750	1.9480
O7	1.4095	3.7908	3.7908	2.4577	2.4577	4.2923		4.9031	4.9031	2.8348	2.8348	5.6636	1.9830	4.0260	4.0260	2.7601	2.7601	4.4603	0.9626	5.0790	5.0790	3.0869	3.0869	5.8650
O8	3.7908	1.4095	3.7908	4.2923	2.4577	2.4577	4.9031		4.9031	5.6636	2.8348	2.8348	4.0260	1.9830	4.0260	4.4603	2.7601	2.7601	5.0790	0.9627	5.0790	5.8650	3.0869	3.0869
O9	3.7908	3.7908	1.4095	2.4577	4.2923	2.4577	4.9031	4.9031		2.8348	5.6636	2.8348	4.0260	4.0260	1.9830	2.7601	4.4603	2.7601	5.0790	5.0790	0.9626	3.0869	5.8650	3.0869
O10	2.4577	4.2923	2.4577	1.4095	3.7908	3.7908	2.8348	5.6636	2.8348		4.9031	4.9031	2.7601	4.4603	2.7601	1.9830	4.0260	4.0260	3.0869	5.8650	3.0869	0.9627	5.0790	5.0790
O11	2.4577	2.4577	4.2923	3.7908	1.4095	3.7908	2.8348	2.8348	5.6636	4.9031		4.9031	2.7601	2.7601	4.4603	4.0260	1.9830	4.0260	3.0869	3.0869	5.8650	5.0790	0.9626	5.0790
O12	4.2923	2.4577	2.4577	3.7908	3.7908	1.4095	5.6636	2.8348	2.8348	4.9031	4.9031		4.4603	2.7601	2.7601	4.0260	4.0260	1.9830	5.8650	3.0869	3.0869	5.0790	5.0790	0.9626
H13	1.0988	2.7443	2.7443	2.1518	2.1518	3.3097	1.9830	4.0260	4.0260	2.7601	2.7601	4.4603		2.5038	2.5038	3.0510	3.0510	3.9468	2.8013	4.5329	4.5329	2.5550	2.5550	4.3849
H14	2.7443	1.0988	2.7443	3.3097	2.1518	2.1518	4.0260	1.9830	4.0260	4.4603	2.7601	2.7601	2.5038		2.5038	3.9468	3.0510	3.0510	4.5329	2.8013	4.5329	4.3849	2.5550	2.5550
H15	2.7443	2.7443	1.0988	2.1518	3.3097	2.1518	4.0260	4.0260	1.9830	2.7601	4.4603	2.7601	2.5038	2.5038		3.0510	3.9468	3.0510	4.5329	4.5329	2.8013	2.5550	4.3849	2.5550
H16	2.1518	3.3097	2.1518	1.0988	2.7443	2.7443	2.7601	4.4603	2.7601	1.9830	4.0260	4.0260	3.0510	3.9468	3.0510		2.5038	2.5038	2.5550	4.3849	2.5550	2.8013	4.5329	4.5329
H17	2.1518	2.1518	3.3097	2.7443	1.0988	2.7443	2.7601	2.7601	4.4603	4.0260	1.9830	4.0260	3.0510	3.0510	3.9468	2.5038		2.5038	2.5550	2.5550	4.3849	4.5329	2.8013	4.5329
H18	3.3097	2.1518	2.1518	2.7443	2.7443	1.0988	4.4603	2.7601	2.7601	4.0260	4.0260	1.9830	3.9468	3.0510	3.0510	2.5038	2.5038		4.3849	2.5550	2.5550	4.5329	4.5329	2.8013
H19	1.9480	4.0749	4.0750	2.6558	2.6558	4.4569	0.9626	5.0790	5.0790	3.0869	3.0869	5.8650	2.8013	4.5329	4.5329	2.5550	2.5550	4.3849		5.0721	5.0721	3.5841	3.5841	6.2107
H20	4.0750	1.9480	4.0750	4.4569	2.6558	2.6558	5.0790	0.9627	5.0790	5.8650	3.0869	3.0869	4.5329	2.8013	4.5329	4.3849	2.5550	2.5550	5.0721		5.0721	6.2107	3.5841	3.5841
H21	4.0750	4.0749	1.9480	2.6558	4.4569	2.6558	5.0790	5.0790	0.9626	3.0869	5.8650	3.0869	4.5329	4.5329	2.8013	2.5550	4.3849	2.5550	5.0721	5.0721		3.5841	6.2107	3.5841
H22	2.6558	4.4569	2.6558	1.9480	4.0750	4.0750	3.0869	5.8650	3.0869	0.9627	5.0790	5.0790	2.5550	4.3849	2.5550	2.8013	4.5329	4.5329	3.5841	6.2107	3.5841		5.0721	5.0721
H23	2.6558	2.6558	4.4569	4.0749	1.9480	4.0750	3.0869	3.0869	5.8650	5.0790	0.9626	5.0790	2.5550	2.5550	4.3849	4.5329	2.8013	4.5329	3.5841	3.5841	6.2107	5.0721		5.0721
H24	4.4569	2.6558	2.6558	4.0749	4.0750	1.9480	5.8650	3.0869	3.0869	5.0790	5.0790	0.9626	4.3849	2.5550	2.5550	4.5329	4.5329	2.8013	6.2107	3.5841	3.5841	5.0721	5.0721

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.374	C1	C4	O10	112.912
C1	C4	H16	108.222	C1	C5	C2	110.374
C1	C5	O11	112.912	C1	C5	H17	108.222
C1	O7	H19	108.953	C2	C5	O11	112.912
C2	C5	H17	108.222	C2	C6	C3	110.374
C2	C6	O12	112.912	C2	C6	H18	108.222
C2	O8	H20	108.953	C3	C4	O10	112.912
C3	C4	H16	108.222	C3	C6	O12	112.912
C3	C6	H18	108.222	C3	O9	H21	108.953
C4	C1	C5	110.374	C4	C1	O7	112.912
C4	C1	H13	108.222	C4	C3	C6	110.374
C4	C3	O9	112.912	C4	C3	H15	108.222
C4	O10	H22	108.953	C5	C1	O7	112.912
C5	C1	H13	108.222	C5	C2	C6	110.374
C5	C2	O8	112.912	C5	C2	H14	108.222
C5	O11	H23	108.953	C6	C2	O8	112.912
C6	C2	H14	108.222	C6	C3	O9	112.912
C6	C3	H15	108.222	C6	O12	H24	108.953
O7	C1	H13	103.793	O8	C2	H14	103.793
O9	C3	H15	103.793	O10	C4	H16	103.793
O11	C5	H17	103.793	O12	C6	H18	103.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)