CCCBDB calculation results Page

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

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-678.029336
Energy at 298.15K
HF Energy	-678.029336
Nuclear repulsion energy	809.959950

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3826	3826	0.00
2	A_1g	3391	3391	0.00
3	A_1g	1619	1619	0.00
4	A_1g	1501	1501	0.00
5	A_1g	1245	1245	0.00
6	A_1g	1059	1059	0.00
7	A_1g	455	455	0.00
8	A_1g	123	123	0.00
9	A_1u	1482	1482	0.00
10	A_1u	1102	1102	0.00
11	A_1u	267	267	0.00
12	A_1u	136	136	0.07
13	A_2g	1265	1265	0.00
14	A_2g	642	642	0.00
15	A_2g	98i	98i	0.00
16	A_2u	3829	3829	111.63
17	A_2u	3406	3406	14.26
18	A_2u	1621	1621	29.16
19	A_2u	1444	1444	0.53
20	A_2u	1225	1225	19.58
21	A_2u	574	574	1.43
22	A_2u	237	237	15.20
23	E_g	3828	3828	0.00
23	E_g	3828	3828	0.00
24	E_g	3400	3400	0.00
24	E_g	3400	3400	0.00
25	E_g	1614	1614	0.00
25	E_g	1614	1614	0.00
26	E_g	1512	1512	0.00
26	E_g	1512	1512	0.00
27	E_g	1361	1361	0.00
27	E_g	1360	1360	0.00
28	E_g	1211	1211	0.00
28	E_g	1211	1211	0.00
29	E_g	1094	1094	0.00
29	E_g	1094	1094	0.00
30	E_g	421	421	0.00
30	E_g	421	421	0.00
31	E_g	369	369	0.00
31	E_g	369	369	0.00
32	E_g	253	253	0.00
32	E_g	253	253	0.00
33	E_g	108	108	0.00
33	E_g	107	107	0.00
34	E_u	3827	3827	6.43
34	E_u	3827	3827	6.40
35	E_u	3393	3393	0.19
35	E_u	3393	3393	0.19
36	E_u	1611	1611	95.88
36	E_u	1611	1611	96.10
37	E_u	1504	1504	0.84
37	E_u	1504	1504	0.85
38	E_u	1308	1308	0.04
38	E_u	1307	1307	0.03
39	E_u	1220	1220	39.50
39	E_u	1220	1220	39.24
40	E_u	1046	1046	49.99
40	E_u	1046	1046	49.98
41	E_u	644	644	3.28
41	E_u	644	644	3.39
42	E_u	283	283	49.49
42	E_u	283	283	49.28
43	E_u	125	125	204.88
43	E_u	124	124	205.35
44	E_u	77	77	5.03
44	E_u	77	77	5.68

Unscaled Zero Point Vibrational Energy (zpe) 45379.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45379.8 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 M06-2X/STO-3G

A	B	C
0.03137	0.03137	0.01640

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.287	0.743	0.266
C2	0.000	-1.486	0.266
C3	1.287	0.743	0.266
C4	0.000	1.486	-0.266
C5	-1.287	-0.743	-0.266
C6	1.287	-0.743	-0.266
O7	-2.509	1.449	-0.044
O8	0.000	-2.898	-0.044
O9	2.509	1.449	-0.044
O10	0.000	2.898	0.044
O11	-2.509	-1.449	0.044
O12	2.509	-1.449	0.044
H13	-1.238	0.715	1.372
H14	0.000	-1.429	1.372
H15	1.238	0.715	1.372
H16	0.000	1.429	-1.372
H17	-1.238	-0.715	-1.372
H18	1.238	-0.715	-1.372
H19	-2.508	1.448	-1.061
H20	0.000	-2.896	-1.061
H21	2.508	1.448	-1.061
H22	0.000	2.896	1.061
H23	-2.508	-1.448	1.061
H24	2.508	-1.448	1.061

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		2.5735	2.5735	1.5785	1.5785	3.0190	1.4455	3.8737	3.8737	2.5196	2.5196	4.3892	1.1074	2.7563	2.7563	2.1937	2.1937	3.3441	1.9365	4.0813	4.0813	2.6309	2.6309	4.4530
C2	2.5735		2.5735	3.0190	1.5785	1.5785	3.8737	1.4455	3.8737	4.3892	2.5196	2.5196	2.7563	1.1074	2.7563	3.3441	2.1937	2.1937	4.0813	1.9365	4.0813	4.4530	2.6309	2.6309
C3	2.5735	2.5735		1.5785	3.0190	1.5785	3.8737	3.8737	1.4455	2.5196	4.3892	2.5196	2.7563	2.7563	1.1074	2.1937	3.3441	2.1937	4.0813	4.0813	1.9365	2.6309	4.4530	2.6309
C4	1.5785	3.0190	1.5785		2.5735	2.5735	2.5196	4.3892	2.5196	1.4455	3.8737	3.8737	2.1937	3.3441	2.1937	1.1074	2.7563	2.7563	2.6309	4.4530	2.6309	1.9365	4.0813	4.0813
C5	1.5785	1.5785	3.0190	2.5735		2.5735	2.5196	2.5196	4.3892	3.8737	1.4455	3.8737	2.1937	2.1937	3.3441	2.7563	1.1074	2.7563	2.6309	2.6309	4.4530	4.0813	1.9365	4.0813
C6	3.0190	1.5785	1.5785	2.5735	2.5735		4.3892	2.5196	2.5196	3.8737	3.8737	1.4455	3.3441	2.1937	2.1937	2.7563	2.7563	1.1074	4.4530	2.6309	2.6309	4.0813	4.0813	1.9365
O7	1.4455	3.8737	3.8737	2.5196	2.5196	4.3892		5.0190	5.0190	2.8990	2.8990	5.7961	2.0400	4.0726	4.0726	2.8396	2.8396	4.5264	1.0175	5.1194	5.1194	3.1002	3.1002	5.8978
O8	3.8737	1.4455	3.8737	4.3892	2.5196	2.5196	5.0190		5.0190	5.7961	2.8990	2.8990	4.0726	2.0400	4.0726	4.5264	2.8396	2.8396	5.1194	1.0175	5.1194	5.8978	3.1002	3.1002
O9	3.8737	3.8737	1.4455	2.5196	4.3892	2.5196	5.0190	5.0190		2.8990	5.7961	2.8990	4.0726	4.0726	2.0400	2.8396	4.5264	2.8396	5.1194	5.1194	1.0175	3.1002	5.8978	3.1002
O10	2.5196	4.3892	2.5196	1.4455	3.8737	3.8737	2.8990	5.7961	2.8990		5.0190	5.0190	2.8396	4.5264	2.8396	2.0400	4.0726	4.0726	3.1002	5.8978	3.1002	1.0175	5.1194	5.1194
O11	2.5196	2.5196	4.3892	3.8737	1.4455	3.8737	2.8990	2.8990	5.7961	5.0190		5.0190	2.8396	2.8396	4.5264	4.0726	2.0400	4.0726	3.1002	3.1002	5.8978	5.1194	1.0175	5.1194
O12	4.3892	2.5196	2.5196	3.8737	3.8737	1.4455	5.7961	2.8990	2.8990	5.0190	5.0190		4.5264	2.8396	2.8396	4.0726	4.0726	2.0400	5.8978	3.1002	3.1002	5.1194	5.1194	1.0175
H13	1.1074	2.7563	2.7563	2.1937	2.1937	3.3441	2.0400	4.0726	4.0726	2.8396	2.8396	4.5264		2.4755	2.4755	3.0946	3.0946	3.9629	2.8412	4.5264	4.5264	2.5270	2.5270	4.3361
H14	2.7563	1.1074	2.7563	3.3441	2.1937	2.1937	4.0726	2.0400	4.0726	4.5264	2.8396	2.8396	2.4755		2.4755	3.9629	3.0946	3.0946	4.5264	2.8412	4.5264	4.3361	2.5270	2.5270
H15	2.7563	2.7563	1.1074	2.1937	3.3441	2.1937	4.0726	4.0726	2.0400	2.8396	4.5264	2.8396	2.4755	2.4755		3.0946	3.9629	3.0946	4.5264	4.5264	2.8412	2.5270	4.3361	2.5270
H16	2.1937	3.3441	2.1937	1.1074	2.7563	2.7563	2.8396	4.5264	2.8396	2.0400	4.0726	4.0726	3.0946	3.9629	3.0946		2.4755	2.4755	2.5270	4.3361	2.5270	2.8412	4.5264	4.5264
H17	2.1937	2.1937	3.3441	2.7563	1.1074	2.7563	2.8396	2.8396	4.5264	4.0726	2.0400	4.0726	3.0946	3.0946	3.9629	2.4755		2.4755	2.5270	2.5270	4.3361	4.5264	2.8412	4.5264
H18	3.3441	2.1937	2.1937	2.7563	2.7563	1.1074	4.5264	2.8396	2.8396	4.0726	4.0726	2.0400	3.9629	3.0946	3.0946	2.4755	2.4755		4.3361	2.5270	2.5270	4.5264	4.5264	2.8412
H19	1.9365	4.0813	4.0813	2.6309	2.6309	4.4530	1.0175	5.1194	5.1194	3.1002	3.1002	5.8978	2.8412	4.5264	4.5264	2.5270	2.5270	4.3361		5.0155	5.0155	3.5901	3.5901	6.1680
H20	4.0813	1.9365	4.0813	4.4530	2.6309	2.6309	5.1194	1.0175	5.1194	5.8978	3.1002	3.1002	4.5264	2.8412	4.5264	4.3361	2.5270	2.5270	5.0155		5.0155	6.1680	3.5901	3.5901
H21	4.0813	4.0813	1.9365	2.6309	4.4530	2.6309	5.1194	5.1194	1.0175	3.1002	5.8978	3.1002	4.5264	4.5264	2.8412	2.5270	4.3361	2.5270	5.0155	5.0155		3.5901	6.1680	3.5901
H22	2.6309	4.4530	2.6309	1.9365	4.0813	4.0813	3.1002	5.8978	3.1002	1.0175	5.1194	5.1194	2.5270	4.3361	2.5270	2.8412	4.5264	4.5264	3.5901	6.1680	3.5901		5.0155	5.0155
H23	2.6309	2.6309	4.4530	4.0813	1.9365	4.0813	3.1002	3.1002	5.8978	5.1194	1.0175	5.1194	2.5270	2.5270	4.3361	4.5264	2.8412	4.5264	3.5901	3.5901	6.1680	5.0155		5.0155
H24	4.4530	2.6309	2.6309	4.0813	4.0813	1.9365	5.8978	3.1002	3.1002	5.1194	5.1194	1.0175	4.3361	2.5270	2.5270	4.5264	4.5264	2.8412	6.1680	3.5901	3.5901	5.0155	5.0155

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.213	C1	C4	O10	112.787
C1	C4	H16	108.244	C1	C5	C2	109.213
C1	C5	O11	112.787	C1	C5	H17	108.244
C1	O7	H19	102.269	C2	C5	O11	112.787
C2	C5	H17	108.244	C2	C6	C3	109.213
C2	C6	O12	112.787	C2	C6	H18	108.244
C2	O8	H20	102.269	C3	C4	O10	112.787
C3	C4	H16	108.244	C3	C6	O12	112.787
C3	C6	H18	108.244	C3	O9	H21	102.269
C4	C1	C5	109.213	C4	C1	O7	112.787
C4	C1	H13	108.244	C4	C3	C6	109.213
C4	C3	O9	112.787	C4	C3	H15	108.244
C4	O10	H22	102.269	C5	C1	O7	112.787
C5	C1	H13	108.244	C5	C2	C6	109.213
C5	C2	O8	112.787	C5	C2	H14	108.244
C5	O11	H23	102.269	C6	C2	O8	112.787
C6	C2	H14	108.244	C6	C3	O9	112.787
C6	C3	H15	108.244	C6	O12	H24	102.269
O7	C1	H13	105.313	O8	C2	H14	105.313
O9	C3	H15	105.313	O10	C4	H16	105.313
O11	C5	H17	105.313	O12	C6	H18	105.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.012
2	C	0.012
3	C	0.012
4	C	0.012
5	C	0.012
6	C	0.012
7	O	-0.249
8	O	-0.249
9	O	-0.249
10	O	-0.249
11	O	-0.249
12	O	-0.249
13	H	0.061
14	H	0.061
15	H	0.061
16	H	0.061
17	H	0.061
18	H	0.061
19	H	0.176
20	H	0.176
21	H	0.176
22	H	0.176
23	H	0.176
24	H	0.176

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	-77.801	0.000	0.000
y	0.000	-77.801	0.000
z	0.000	0.000	-53.785

Traceless
	x	y	z
x	-12.008	0.000	0.000
y	0.000	-12.008	0.000
z	0.000	0.000	24.016

Polar
3z²-r²	48.032
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	7.518	0.000	0.000
y	0.000	7.506	0.004
z	0.000	0.004	7.535

<r²> (average value of r²) Å²

<r²>	609.379
(<r²>)^1/2	24.686

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/STO-3G

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: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)