CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-686.386504
Energy at 298.15K
HF Energy	-686.386504
Nuclear repulsion energy	829.598211

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3797	3619	0.00
2	A_1g	3019	2878	0.00
3	A_1g	1468	1399	0.00
4	A_1g	1364	1300	0.00
5	A_1g	1231	1173	0.00
6	A_1g	1022	974	0.00
7	A_1g	453	432	0.00
8	A_1g	124	118	0.00
9	A_1u	1350	1287	0.00
10	A_1u	1044	995	0.00
11	A_1u	322	307	0.00
12	A_1u	93i	89i	0.00
13	A_2g	1176	1121	0.00
14	A_2g	649	618	0.00
15	A_2g	65i	62i	0.00
16	A_2u	3795	3617	84.91
17	A_2u	3050	2907	189.19
18	A_2u	1466	1398	27.15
19	A_2u	1309	1247	0.26
20	A_2u	1163	1109	26.20
21	A_2u	584	557	0.41
22	A_2u	232	221	23.95
23	E_g	3795	3617	0.00
23	E_g	3795	3617	0.00
24	E_g	3025	2884	0.00
24	E_g	3025	2884	0.00
25	E_g	1446	1378	0.00
25	E_g	1446	1378	0.00
26	E_g	1407	1341	0.00
26	E_g	1407	1341	0.00
27	E_g	1226	1168	0.00
27	E_g	1226	1168	0.00
28	E_g	1173	1118	0.00
28	E_g	1173	1118	0.00
29	E_g	1042	993	0.00
29	E_g	1042	993	0.00
30	E_g	415	395	0.00
30	E_g	415	395	0.00
31	E_g	376	359	0.00
31	E_g	376	359	0.00
32	E_g	293	279	0.00
32	E_g	293	279	0.00
33	E_g	28i	27i	0.00
33	E_g	28i	27i	0.00
34	E_u	3796	3618	20.23
34	E_u	3796	3618	20.22
35	E_u	3013	2871	0.62
35	E_u	3013	2871	0.62
36	E_u	1446	1378	142.69
36	E_u	1446	1378	142.70
37	E_u	1384	1319	49.85
37	E_u	1384	1319	49.87
38	E_u	1212	1155	203.82
38	E_u	1212	1155	203.78
39	E_u	1180	1124	29.32
39	E_u	1180	1124	29.36
40	E_u	1012	965	240.17
40	E_u	1012	965	240.19
41	E_u	637	607	5.00
41	E_u	637	607	4.99
42	E_u	315	300	86.71
42	E_u	315	300	86.71
43	E_u	146	139	287.62
43	E_u	146	139	287.59
44	E_u	71	67	18.86
44	E_u	71	67	18.86

Unscaled Zero Point Vibrational Energy (zpe) 42609.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 40611.3 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 PBE1PBE/6-31G**

A	B	C
0.03289	0.03289	0.01719

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.246
C2	0.000	-1.456	0.246
C3	1.261	0.728	0.246
C4	0.000	1.456	-0.246
C5	-1.261	-0.728	-0.246
C6	1.261	-0.728	-0.246
O7	-2.444	1.411	-0.064
O8	0.000	-2.822	-0.064
O9	2.444	1.411	-0.064
O10	0.000	2.822	0.064
O11	-2.444	-1.411	0.064
O12	2.444	-1.411	0.064
H13	-1.237	0.714	1.349
H14	0.000	-1.429	1.349
H15	1.237	0.714	1.349
H16	0.000	1.429	-1.349
H17	-1.237	-0.714	-1.349
H18	1.237	-0.714	-1.349
H19	-2.524	1.457	-1.027
H20	0.000	-2.914	-1.027
H21	2.524	1.457	-1.027
H22	0.000	2.914	1.027
H23	-2.524	-1.457	1.027
H24	2.524	-1.457	1.027

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		2.5222	2.5222	1.5372	1.5372	2.9537	1.4009	3.7804	3.7804	2.4513	2.4513	4.2822	1.1030	2.7310	2.7310	2.1507	2.1507	3.2965	1.9358	4.0592	4.0592	2.6418	2.6418	4.4395
C2	2.5222		2.5222	2.9537	1.5372	1.5372	3.7804	1.4009	3.7804	4.2823	2.4513	2.4513	2.7310	1.1030	2.7310	3.2965	2.1507	2.1507	4.0592	1.9358	4.0592	4.4395	2.6418	2.6418
C3	2.5222	2.5222		1.5372	2.9537	1.5372	3.7804	3.7804	1.4009	2.4513	4.2822	2.4513	2.7310	2.7310	1.1030	2.1507	3.2965	2.1507	4.0592	4.0592	1.9358	2.6418	4.4395	2.6418
C4	1.5372	2.9537	1.5372		2.5222	2.5222	2.4513	4.2823	2.4513	1.4009	3.7804	3.7804	2.1507	3.2965	2.1507	1.1030	2.7310	2.7310	2.6418	4.4395	2.6418	1.9358	4.0592	4.0592
C5	1.5372	1.5372	2.9537	2.5222		2.5222	2.4513	2.4513	4.2822	3.7804	1.4009	3.7804	2.1507	2.1507	3.2965	2.7310	1.1030	2.7310	2.6418	2.6418	4.4395	4.0592	1.9358	4.0592
C6	2.9537	1.5372	1.5372	2.5222	2.5222		4.2822	2.4513	2.4513	3.7804	3.7804	1.4009	3.2965	2.1507	2.1507	2.7310	2.7310	1.1030	4.4395	2.6418	2.6418	4.0592	4.0592	1.9358
O7	1.4009	3.7804	3.7804	2.4513	2.4513	4.2822		4.8882	4.8882	2.8251	2.8251	5.6459	1.9847	4.0045	4.0045	2.7611	2.7611	4.4407	0.9674	5.0604	5.0604	3.0699	3.0699	5.8392
O8	3.7804	1.4009	3.7804	4.2823	2.4513	2.4513	4.8882		4.8882	5.6459	2.8251	2.8251	4.0045	1.9847	4.0045	4.4407	2.7611	2.7611	5.0604	0.9674	5.0604	5.8392	3.0699	3.0699
O9	3.7804	3.7804	1.4009	2.4513	4.2822	2.4513	4.8882	4.8882		2.8251	5.6459	2.8251	4.0045	4.0045	1.9847	2.7611	4.4407	2.7611	5.0604	5.0604	0.9674	3.0699	5.8392	3.0699
O10	2.4513	4.2823	2.4513	1.4009	3.7804	3.7804	2.8251	5.6459	2.8251		4.8882	4.8882	2.7611	4.4407	2.7611	1.9847	4.0045	4.0045	3.0699	5.8392	3.0699	0.9674	5.0604	5.0604
O11	2.4513	2.4513	4.2822	3.7804	1.4009	3.7804	2.8251	2.8251	5.6459	4.8882		4.8882	2.7611	2.7611	4.4407	4.0045	1.9847	4.0045	3.0699	3.0699	5.8392	5.0604	0.9674	5.0604
O12	4.2822	2.4513	2.4513	3.7804	3.7804	1.4009	5.6459	2.8251	2.8251	4.8882	4.8882		4.4407	2.7611	2.7611	4.0045	4.0045	1.9847	5.8392	3.0699	3.0699	5.0604	5.0604	0.9674
H13	1.1030	2.7310	2.7310	2.1507	2.1507	3.2965	1.9847	4.0045	4.0045	2.7611	2.7611	4.4407		2.4747	2.4747	3.0526	3.0526	3.9297	2.8023	4.5103	4.5103	2.5441	2.5441	4.3546
H14	2.7310	1.1030	2.7310	3.2965	2.1507	2.1507	4.0045	1.9847	4.0045	4.4407	2.7611	2.7611	2.4747		2.4747	3.9297	3.0526	3.0526	4.5103	2.8023	4.5103	4.3546	2.5441	2.5441
H15	2.7310	2.7310	1.1030	2.1507	3.2965	2.1507	4.0045	4.0045	1.9847	2.7611	4.4407	2.7611	2.4747	2.4747		3.0526	3.9297	3.0526	4.5103	4.5103	2.8023	2.5441	4.3546	2.5441
H16	2.1507	3.2965	2.1507	1.1030	2.7310	2.7310	2.7611	4.4407	2.7611	1.9847	4.0045	4.0045	3.0526	3.9297	3.0526		2.4747	2.4747	2.5441	4.3546	2.5441	2.8023	4.5103	4.5103
H17	2.1507	2.1507	3.2965	2.7310	1.1030	2.7310	2.7611	2.7611	4.4407	4.0045	1.9847	4.0045	3.0526	3.0526	3.9297	2.4747		2.4747	2.5441	2.5441	4.3546	4.5103	2.8023	4.5103
H18	3.2965	2.1507	2.1507	2.7310	2.7310	1.1030	4.4407	2.7611	2.7611	4.0045	4.0045	1.9847	3.9297	3.0526	3.0526	2.4747	2.4747		4.3546	2.5441	2.5441	4.5103	4.5103	2.8023
H19	1.9358	4.0592	4.0592	2.6418	2.6418	4.4395	0.9674	5.0604	5.0604	3.0699	3.0699	5.8392	2.8023	4.5103	4.5103	2.5441	2.5441	4.3546		5.0472	5.0472	3.5657	3.5657	6.1797
H20	4.0592	1.9358	4.0592	4.4395	2.6418	2.6418	5.0604	0.9674	5.0604	5.8392	3.0699	3.0699	4.5103	2.8023	4.5103	4.3546	2.5441	2.5441	5.0472		5.0472	6.1797	3.5657	3.5657
H21	4.0592	4.0592	1.9358	2.6418	4.4395	2.6418	5.0604	5.0604	0.9674	3.0699	5.8392	3.0699	4.5103	4.5103	2.8023	2.5441	4.3546	2.5441	5.0472	5.0472		3.5657	6.1797	3.5657
H22	2.6418	4.4395	2.6418	1.9358	4.0592	4.0592	3.0699	5.8392	3.0699	0.9674	5.0604	5.0604	2.5441	4.3546	2.5441	2.8023	4.5103	4.5103	3.5657	6.1797	3.5657		5.0472	5.0472
H23	2.6418	2.6418	4.4395	4.0592	1.9358	4.0592	3.0699	3.0699	5.8392	5.0604	0.9674	5.0604	2.5441	2.5441	4.3546	4.5103	2.8023	4.5103	3.5657	3.5657	6.1797	5.0472		5.0472
H24	4.4395	2.6418	2.6418	4.0592	4.0592	1.9358	5.8392	3.0699	3.0699	5.0604	5.0604	0.9674	4.3546	2.5441	2.5441	4.5103	4.5103	2.8023	6.1797	3.5657	3.5657	5.0472	5.0472

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.248	C1	C4	O10	113.006
C1	C4	H16	107.966	C1	C5	C2	110.248
C1	C5	O11	113.006	C1	C5	H17	107.966
C1	O7	H19	108.257	C2	C5	O11	113.006
C2	C5	H17	107.966	C2	C6	C3	110.248
C2	C6	O12	113.006	C2	C6	H18	107.966
C2	O8	H20	108.257	C3	C4	O10	113.006
C3	C4	H16	107.966	C3	C6	O12	113.006
C3	C6	H18	107.966	C3	O9	H21	108.257
C4	C1	C5	110.248	C4	C1	O7	113.006
C4	C1	H13	107.966	C4	C3	C6	110.248
C4	C3	O9	113.006	C4	C3	H15	107.966
C4	O10	H22	108.257	C5	C1	O7	113.006
C5	C1	H13	107.966	C5	C2	C6	110.248
C5	C2	O8	113.006	C5	C2	H14	107.966
C5	O11	H23	108.257	C6	C2	O8	113.006
C6	C2	H14	107.966	C6	C3	O9	113.006
C6	C3	H15	107.966	C6	O12	H24	108.257
O7	C1	H13	104.238	O8	C2	H14	104.238
O9	C3	H15	104.238	O10	C4	H16	104.238
O11	C5	H17	104.238	O12	C6	H18	104.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.057
2	C	0.057
3	C	0.057
4	C	0.057
5	C	0.057
6	C	0.057
7	O	-0.609
8	O	-0.609
9	O	-0.609
10	O	-0.609
11	O	-0.609
12	O	-0.609
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.145
18	H	0.145
19	H	0.408
20	H	0.408
21	H	0.408
22	H	0.408
23	H	0.408
24	H	0.408

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	-83.222	0.000	0.000
y	0.000	-83.222	0.000
z	0.000	0.000	-55.477

Traceless
	x	y	z
x	-13.873	0.000	0.000
y	0.000	-13.873	0.000
z	0.000	0.000	27.745

Polar
3z²-r²	55.491
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	12.081	0.000	0.000
y	0.000	12.081	0.000
z	0.000	0.000	11.254

<r²> (average value of r²) Å²

<r²>	587.680
(<r²>)^1/2	24.242

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)