CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-686.350894
Energy at 298.15K
HF Energy	-686.350894
Nuclear repulsion energy	821.451815

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3614	3554	0.00
2	A_1g	2925	2877	0.00
3	A_1g	1416	1392	0.00
4	A_1g	1322	1300	0.00
5	A_1g	1156	1137	0.00
6	A_1g	983	966	0.00
7	A_1g	433	425	0.00
8	A_1g	120	118	0.00
9	A_1u	1288	1267	0.00
10	A_1u	975	959	0.00
11	A_1u	310	305	0.00
12	A_1u	7i	7i	0.00
13	A_2g	1141	1122	0.00
14	A_2g	625	615	0.00
15	A_2g	87	86	0.00
16	A_2u	3612	3552	33.20
17	A_2u	2955	2906	190.57
18	A_2u	1419	1396	28.29
19	A_2u	1259	1239	0.85
20	A_2u	1103	1085	23.22
21	A_2u	559	550	0.38
22	A_2u	224	220	20.78
23	E_g	3612	3552	0.00
23	E_g	3612	3552	0.00
24	E_g	2931	2882	0.00
24	E_g	2931	2882	0.00
25	E_g	1403	1380	0.00
25	E_g	1403	1380	0.00
26	E_g	1343	1320	0.00
26	E_g	1343	1320	0.00
27	E_g	1190	1170	0.00
27	E_g	1190	1170	0.00
28	E_g	1105	1086	0.00
28	E_g	1105	1086	0.00
29	E_g	984	968	0.00
29	E_g	984	968	0.00
30	E_g	406	399	0.00
30	E_g	406	399	0.00
31	E_g	364	358	0.00
31	E_g	364	358	0.00
32	E_g	286	281	0.00
32	E_g	286	281	0.00
33	E_g	79	78	0.00
33	E_g	79	78	0.00
34	E_u	3613	3553	13.78
34	E_u	3613	3553	13.78
35	E_u	2918	2870	0.34
35	E_u	2918	2870	0.34
36	E_u	1398	1375	140.29
36	E_u	1398	1375	140.30
37	E_u	1337	1315	41.22
37	E_u	1337	1315	41.22
38	E_u	1167	1148	100.21
38	E_u	1167	1148	100.21
39	E_u	1118	1099	119.94
39	E_u	1118	1099	119.95
40	E_u	963	947	221.44
40	E_u	963	947	221.43
41	E_u	619	609	7.34
41	E_u	619	609	7.34
42	E_u	306	301	100.84
42	E_u	306	301	100.83
43	E_u	170	167	243.99
43	E_u	170	167	244.00
44	E_u	73	71	9.63
44	E_u	73	71	9.63

Unscaled Zero Point Vibrational Energy (zpe) 41139.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 40460.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.03225	0.03225	0.01684

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.272	0.734	0.249
C2	0.000	-1.468	0.249
C3	1.272	0.734	0.249
C4	0.000	1.468	-0.249
C5	-1.272	-0.734	-0.249
C6	1.272	-0.734	-0.249
O7	-2.470	1.426	-0.055
O8	0.000	-2.853	-0.055
O9	2.470	1.426	-0.055
O10	0.000	2.853	0.055
O11	-2.470	-1.426	0.055
O12	2.470	-1.426	0.055
H13	-1.246	0.719	1.360
H14	0.000	-1.439	1.360
H15	1.246	0.719	1.360
H16	0.000	1.439	-1.360
H17	-1.246	-0.719	-1.360
H18	1.246	-0.719	-1.360
H19	-2.543	1.468	-1.031
H20	0.000	-2.936	-1.031
H21	2.543	1.468	-1.031
H22	0.000	2.936	1.031
H23	-2.543	-1.468	1.031
H24	2.543	-1.468	1.031

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		2.5435	2.5435	1.5506	1.5506	2.9789	1.4170	3.8177	3.8177	2.4784	2.4784	4.3254	1.1117	2.7523	2.7523	2.1688	2.1688	3.3231	1.9473	4.0898	4.0898	2.6602	2.6602	4.4733
C2	2.5435		2.5435	2.9789	1.5506	1.5506	3.8177	1.4170	3.8177	4.3254	2.4784	2.4784	2.7523	1.1117	2.7523	3.3231	2.1688	2.1688	4.0898	1.9473	4.0898	4.4733	2.6602	2.6602
C3	2.5435	2.5435		1.5506	2.9789	1.5506	3.8177	3.8177	1.4170	2.4784	4.3254	2.4784	2.7523	2.7523	1.1117	2.1688	3.3231	2.1688	4.0898	4.0898	1.9473	2.6602	4.4733	2.6602
C4	1.5506	2.9789	1.5506		2.5435	2.5435	2.4784	4.3254	2.4784	1.4170	3.8177	3.8177	2.1688	3.3231	2.1688	1.1117	2.7523	2.7523	2.6602	4.4733	2.6602	1.9473	4.0898	4.0898
C5	1.5506	1.5506	2.9789	2.5435		2.5435	2.4784	2.4784	4.3254	3.8177	1.4170	3.8177	2.1688	2.1688	3.3231	2.7523	1.1117	2.7523	2.6602	2.6602	4.4733	4.0898	1.9473	4.0898
C6	2.9789	1.5506	1.5506	2.5435	2.5435		4.3254	2.4784	2.4784	3.8177	3.8177	1.4170	3.3231	2.1688	2.1688	2.7523	2.7523	1.1117	4.4733	2.6602	2.6602	4.0898	4.0898	1.9473
O7	1.4170	3.8177	3.8177	2.4784	2.4784	4.3254		4.9408	4.9408	2.8547	2.8547	5.7062	2.0000	4.0391	4.0391	2.7942	2.7942	4.4858	0.9800	5.1074	5.1074	3.0920	3.0920	5.8895
O8	3.8177	1.4170	3.8177	4.3254	2.4784	2.4784	4.9408		4.9408	5.7062	2.8547	2.8547	4.0391	2.0000	4.0391	4.4858	2.7942	2.7942	5.1074	0.9800	5.1074	5.8895	3.0920	3.0920
O9	3.8177	3.8177	1.4170	2.4784	4.3254	2.4784	4.9408	4.9408		2.8547	5.7062	2.8547	4.0391	4.0391	2.0000	2.7942	4.4858	2.7942	5.1074	5.1074	0.9800	3.0920	5.8895	3.0920
O10	2.4784	4.3254	2.4784	1.4170	3.8177	3.8177	2.8547	5.7062	2.8547		4.9408	4.9408	2.7942	4.4858	2.7942	2.0000	4.0391	4.0391	3.0920	5.8895	3.0920	0.9800	5.1074	5.1074
O11	2.4784	2.4784	4.3254	3.8177	1.4170	3.8177	2.8547	2.8547	5.7062	4.9408		4.9408	2.7942	2.7942	4.4858	4.0391	2.0000	4.0391	3.0920	3.0920	5.8895	5.1074	0.9800	5.1074
O12	4.3254	2.4784	2.4784	3.8177	3.8177	1.4170	5.7062	2.8547	2.8547	4.9408	4.9408		4.4858	2.7942	2.7942	4.0391	4.0391	2.0000	5.8895	3.0920	3.0920	5.1074	5.1074	0.9800
H13	1.1117	2.7523	2.7523	2.1688	2.1688	3.3231	2.0000	4.0391	4.0391	2.7942	2.7942	4.4858		2.4924	2.4924	3.0777	3.0777	3.9603	2.8213	4.5424	4.5424	2.5640	2.5640	4.3873
H14	2.7523	1.1117	2.7523	3.3231	2.1688	2.1688	4.0391	2.0000	4.0391	4.4858	2.7942	2.7942	2.4924		2.4924	3.9603	3.0777	3.0777	4.5425	2.8213	4.5425	4.3873	2.5640	2.5640
H15	2.7523	2.7523	1.1117	2.1688	3.3231	2.1688	4.0391	4.0391	2.0000	2.7942	4.4858	2.7942	2.4924	2.4924		3.0777	3.9603	3.0777	4.5424	4.5424	2.8213	2.5640	4.3873	2.5640
H16	2.1688	3.3231	2.1688	1.1117	2.7523	2.7523	2.7942	4.4858	2.7942	2.0000	4.0391	4.0391	3.0777	3.9603	3.0777		2.4924	2.4924	2.5640	4.3873	2.5640	2.8213	4.5425	4.5425
H17	2.1688	2.1688	3.3231	2.7523	1.1117	2.7523	2.7942	2.7942	4.4858	4.0391	2.0000	4.0391	3.0777	3.0777	3.9603	2.4924		2.4924	2.5640	2.5640	4.3873	4.5424	2.8213	4.5424
H18	3.3231	2.1688	2.1688	2.7523	2.7523	1.1117	4.4858	2.7942	2.7942	4.0391	4.0391	2.0000	3.9603	3.0777	3.0777	2.4924	2.4924		4.3873	2.5640	2.5640	4.5424	4.5424	2.8213
H19	1.9473	4.0898	4.0898	2.6602	2.6602	4.4733	0.9800	5.1074	5.1074	3.0920	3.0920	5.8895	2.8213	4.5425	4.5424	2.5640	2.5640	4.3873		5.0852	5.0852	3.5878	3.5878	6.2235
H20	4.0898	1.9473	4.0898	4.4733	2.6602	2.6602	5.1074	0.9800	5.1074	5.8895	3.0920	3.0920	4.5424	2.8213	4.5424	4.3873	2.5640	2.5640	5.0852		5.0852	6.2235	3.5878	3.5878
H21	4.0898	4.0898	1.9473	2.6602	4.4733	2.6602	5.1074	5.1074	0.9800	3.0920	5.8895	3.0920	4.5424	4.5425	2.8213	2.5640	4.3873	2.5640	5.0852	5.0852		3.5878	6.2235	3.5878
H22	2.6602	4.4733	2.6602	1.9473	4.0898	4.0898	3.0920	5.8895	3.0920	0.9800	5.1074	5.1074	2.5640	4.3873	2.5640	2.8213	4.5424	4.5424	3.5878	6.2235	3.5878		5.0852	5.0852
H23	2.6602	2.6602	4.4733	4.0898	1.9473	4.0898	3.0920	3.0920	5.8895	5.1074	0.9800	5.1074	2.5640	2.5640	4.3873	4.5425	2.8213	4.5424	3.5878	3.5878	6.2235	5.0852		5.0852
H24	4.4733	2.6602	2.6602	4.0898	4.0898	1.9473	5.8895	3.0920	3.0920	5.1074	5.1074	0.9800	4.3873	2.5640	2.5640	4.5425	4.5424	2.8213	6.2235	3.5878	3.5878	5.0852	5.0852

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.200	C1	C4	O10	113.185
C1	C4	H16	107.967	C1	C5	C2	110.200
C1	C5	O11	113.185	C1	C5	H17	107.967
C1	O7	H19	107.252	C2	C5	O11	113.185
C2	C5	H17	107.967	C2	C6	C3	110.200
C2	C6	O12	113.185	C2	C6	H18	107.967
C2	O8	H20	107.252	C3	C4	O10	113.185
C3	C4	H16	107.967	C3	C6	O12	113.185
C3	C6	H18	107.967	C3	O9	H21	107.252
C4	C1	C5	110.200	C4	C1	O7	113.185
C4	C1	H13	107.967	C4	C3	C6	110.200
C4	C3	O9	113.185	C4	C3	H15	107.967
C4	O10	H22	107.252	C5	C1	O7	113.185
C5	C1	H13	107.967	C5	C2	C6	110.200
C5	C2	O8	113.185	C5	C2	H14	107.967
C5	O11	H23	107.252	C6	C2	O8	113.185
C6	C2	H14	107.967	C6	C3	O9	113.185
C6	C3	H15	107.967	C6	O12	H24	107.252
O7	C1	H13	103.893	O8	C2	H14	103.893
O9	C3	H15	103.893	O10	C4	H16	103.893
O11	C5	H17	103.893	O12	C6	H18	103.893

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.052
2	C	0.052
3	C	0.052
4	C	0.052
5	C	0.052
6	C	0.052
7	O	-0.561
8	O	-0.561
9	O	-0.561
10	O	-0.561
11	O	-0.561
12	O	-0.561
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124
19	H	0.385
20	H	0.385
21	H	0.385
22	H	0.385
23	H	0.385
24	H	0.385

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	-82.627	0.000	0.000
y	0.000	-82.627	0.000
z	0.000	0.000	-56.363

Traceless
	x	y	z
x	-13.132	0.000	0.000
y	0.000	-13.132	0.000
z	0.000	0.000	26.263

Polar
3z²-r²	52.526
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	13.008	0.000	0.000
y	0.000	13.008	0.000
z	0.000	0.000	11.769

<r²> (average value of r²) Å²

<r²>	598.353
(<r²>)^1/2	24.461

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)