CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-686.513787
Energy at 298.15K	-686.528795
HF Energy	-685.883535
Nuclear repulsion energy	826.926611

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3839	3839	0.00
2	A_1g	3035	3035	0.00
3	A_1g	1463	1463	0.00
4	A_1g	1359	1359	0.00
5	A_1g	1201	1201	0.00
6	A_1g	1023	1023	0.00
7	A_1g	449	449	0.00
8	A_1g	124	124	0.00
9	A_1u	1358	1358	0.00
10	A_1u	1041	1041	0.00
11	A_1u	325	325	0.00
12	A_1u	25	25	0.00
13	A_2g	1190	1190	0.00
14	A_2g	648	648	0.00
15	A_2g	59	59	0.00
16	A_2u	3838	3838	22.60
17	A_2u	3838	3838	22.62
18	A_2u	3838	3838	78.53
19	A_2u	3838	3838	0.02
20	A_2u	3838	3838	0.06
21	A_2u	3064	3064	181.22
22	A_2u	1463	1463	26.05
23	A_2u	1297	1297	0.61
23	A_2u	1143	1143	29.53
24	A_2u	580	580	0.26
24	A_2u	235	235	24.50
25	E_g	3039	3039	0.00
25	E_g	3039	3039	0.00
26	E_g	1443	1443	0.00
26	E_g	1443	1443	0.00
27	E_g	1410	1410	0.00
27	E_g	1410	1410	0.00
28	E_g	1223	1223	0.00
28	E_g	1223	1223	0.00
29	E_g	1158	1158	0.00
29	E_g	1158	1158	0.00
30	E_g	1025	1025	0.00
30	E_g	1025	1025	0.00
31	E_g	416	416	0.00
31	E_g	416	416	0.00
32	E_g	381	381	0.00
32	E_g	381	381	0.00
33	E_g	297	297	0.00
33	E_g	297	297	0.00
34	E_g	82	82	0.00
34	E_g	82	82	0.00
35	E_u	3027	3027	0.95
35	E_u	3027	3027	0.96
36	E_u	1444	1444	117.19
36	E_u	1444	1444	117.20
37	E_u	1384	1384	63.09
37	E_u	1384	1384	63.09
38	E_u	1209	1209	130.00
38	E_u	1209	1209	129.98
39	E_u	1164	1164	64.94
39	E_u	1164	1164	64.96
40	E_u	1002	1002	259.44
40	E_u	1002	1002	259.45
41	E_u	640	640	6.20
41	E_u	640	640	6.20
42	E_u	314	314	87.30
42	E_u	314	314	87.30
43	E_u	165	165	281.82
43	E_u	165	165	281.84
44	E_u	73	73	12.86
44	E_u	73	73	12.86

Unscaled Zero Point Vibrational Energy (zpe) 42950.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42950.1 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/6-31G**

A	B	C
0.03266	0.03266	0.01707

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.245
C2	0.000	-1.460	0.245
C3	1.264	0.730	0.245
C4	0.000	1.460	-0.245
C5	-1.264	-0.730	-0.245
C6	1.264	-0.730	-0.245
O7	-2.453	1.416	-0.081
O8	0.000	-2.832	-0.081
O9	2.453	1.416	-0.081
O10	0.000	2.832	0.081
O11	-2.453	-1.416	0.081
O12	2.453	-1.416	0.081
H13	-1.249	0.721	1.344
H14	0.000	-1.442	1.344
H15	1.249	0.721	1.344
H16	0.000	1.442	-1.344
H17	-1.249	-0.721	-1.344
H18	1.249	-0.721	-1.344
H19	-2.525	1.458	-1.043
H20	0.000	-2.915	-1.043
H21	2.525	1.458	-1.043
H22	0.000	2.915	1.043
H23	-2.525	-1.458	1.043
H24	2.525	-1.458	1.043

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		2.5280	2.5280	1.5395	1.5395	2.9599	1.4110	3.7939	3.7939	2.4588	2.4588	4.2952	1.0995	2.7426	2.7426	2.1517	2.1517	3.3079	1.9432	4.0670	4.0670	2.6476	2.6476	4.4468
C2	2.5280		2.5280	2.9599	1.5395	1.5395	3.7939	1.4110	3.7939	4.2952	2.4588	2.4588	2.7426	1.0995	2.7426	3.3079	2.1517	2.1517	4.0670	1.9432	4.0670	4.4468	2.6476	2.6476
C3	2.5280	2.5280		1.5395	2.9599	1.5395	3.7939	3.7939	1.4110	2.4588	4.2952	2.4588	2.7426	2.7426	1.0995	2.1517	3.3079	2.1517	4.0670	4.0670	1.9432	2.6476	4.4468	2.6476
C4	1.5395	2.9599	1.5395		2.5280	2.5280	2.4588	4.2952	2.4588	1.4110	3.7939	3.7939	2.1517	3.3079	2.1517	1.0995	2.7426	2.7426	2.6476	4.4468	2.6476	1.9432	4.0670	4.0670
C5	1.5395	1.5395	2.9599	2.5280		2.5280	2.4588	2.4588	4.2952	3.7939	1.4110	3.7939	2.1517	2.1517	3.3079	2.7426	1.0995	2.7426	2.6476	2.6476	4.4468	4.0670	1.9432	4.0670
C6	2.9599	1.5395	1.5395	2.5280	2.5280		4.2952	2.4588	2.4588	3.7939	3.7939	1.4110	3.3079	2.1517	2.1517	2.7426	2.7426	1.0995	4.4468	2.6476	2.6476	4.0670	4.0670	1.9432
O7	1.4110	3.7939	3.7939	2.4588	2.4588	4.2952		4.9060	4.9060	2.8371	2.8371	5.6672	1.9912	4.0268	4.0268	2.7594	2.7594	4.4570	0.9655	5.0698	5.0698	3.0864	3.0864	5.8563
O8	3.7939	1.4110	3.7939	4.2952	2.4588	2.4588	4.9060		4.9060	5.6672	2.8371	2.8371	4.0268	1.9912	4.0268	4.4570	2.7594	2.7594	5.0698	0.9655	5.0698	5.8563	3.0864	3.0864
O9	3.7939	3.7939	1.4110	2.4588	4.2952	2.4588	4.9060	4.9060		2.8371	5.6672	2.8371	4.0268	4.0268	1.9912	2.7594	4.4570	2.7594	5.0698	5.0698	0.9655	3.0864	5.8563	3.0864
O10	2.4588	4.2952	2.4588	1.4110	3.7939	3.7939	2.8371	5.6672	2.8371		4.9060	4.9060	2.7594	4.4570	2.7594	1.9912	4.0268	4.0268	3.0864	5.8563	3.0864	0.9655	5.0698	5.0698
O11	2.4588	2.4588	4.2952	3.7939	1.4110	3.7939	2.8371	2.8371	5.6672	4.9060		4.9060	2.7594	2.7594	4.4570	4.0268	1.9912	4.0268	3.0864	3.0864	5.8563	5.0698	0.9655	5.0698
O12	4.2952	2.4588	2.4588	3.7939	3.7939	1.4110	5.6672	2.8371	2.8371	4.9060	4.9060		4.4570	2.7594	2.7594	4.0268	4.0268	1.9912	5.8563	3.0864	3.0864	5.0698	5.0698	0.9655
H13	1.0995	2.7426	2.7426	2.1517	2.1517	3.3079	1.9912	4.0268	4.0268	2.7594	2.7594	4.4570		2.4971	2.4971	3.0506	3.0506	3.9423	2.8050	4.5250	4.5250	2.5425	2.5425	4.3672
H14	2.7426	1.0995	2.7426	3.3079	2.1517	2.1517	4.0268	1.9912	4.0268	4.4570	2.7594	2.7594	2.4971		2.4971	3.9423	3.0506	3.0506	4.5250	2.8050	4.5250	4.3672	2.5425	2.5425
H15	2.7426	2.7426	1.0995	2.1517	3.3079	2.1517	4.0268	4.0268	1.9912	2.7594	4.4570	2.7594	2.4971	2.4971		3.0506	3.9423	3.0506	4.5250	4.5250	2.8050	2.5425	4.3672	2.5425
H16	2.1517	3.3079	2.1517	1.0995	2.7426	2.7426	2.7594	4.4570	2.7594	1.9912	4.0268	4.0268	3.0506	3.9423	3.0506		2.4971	2.4971	2.5425	4.3672	2.5425	2.8050	4.5250	4.5250
H17	2.1517	2.1517	3.3079	2.7426	1.0995	2.7426	2.7594	2.7594	4.4570	4.0268	1.9912	4.0268	3.0506	3.0506	3.9423	2.4971		2.4971	2.5425	2.5425	4.3672	4.5250	2.8050	4.5250
H18	3.3079	2.1517	2.1517	2.7426	2.7426	1.0995	4.4570	2.7594	2.7594	4.0268	4.0268	1.9912	3.9423	3.0506	3.0506	2.4971	2.4971		4.3672	2.5425	2.5425	4.5250	4.5250	2.8050
H19	1.9432	4.0670	4.0670	2.6476	2.6476	4.4468	0.9655	5.0698	5.0698	3.0864	3.0864	5.8563	2.8050	4.5250	4.5250	2.5425	2.5425	4.3672		5.0490	5.0490	3.5842	3.5842	6.1919
H20	4.0670	1.9432	4.0670	4.4468	2.6476	2.6476	5.0698	0.9655	5.0698	5.8563	3.0864	3.0864	4.5250	2.8050	4.5250	4.3672	2.5425	2.5425	5.0490		5.0490	6.1919	3.5842	3.5842
H21	4.0670	4.0670	1.9432	2.6476	4.4468	2.6476	5.0698	5.0698	0.9655	3.0864	5.8563	3.0864	4.5250	4.5250	2.8050	2.5425	4.3672	2.5425	5.0490	5.0490		3.5842	6.1919	3.5842
H22	2.6476	4.4468	2.6476	1.9432	4.0670	4.0670	3.0864	5.8563	3.0864	0.9655	5.0698	5.0698	2.5425	4.3672	2.5425	2.8050	4.5250	4.5250	3.5842	6.1919	3.5842		5.0490	5.0490
H23	2.6476	2.6476	4.4468	4.0670	1.9432	4.0670	3.0864	3.0864	5.8563	5.0698	0.9655	5.0698	2.5425	2.5425	4.3672	4.5250	2.8050	4.5250	3.5842	3.5842	6.1919	5.0490		5.0490
H24	4.4468	2.6476	2.6476	4.0670	4.0670	1.9432	5.8563	3.0864	3.0864	5.0698	5.0698	0.9655	4.3672	2.5425	2.5425	4.5250	4.5250	2.8050	6.1919	3.5842	3.5842	5.0490	5.0490

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.380	C1	C4	O10	112.820
C1	C4	H16	108.078	C1	C5	C2	110.380
C1	C5	O11	112.820	C1	C5	H17	108.078
C1	O7	H19	108.249	C2	C5	O11	112.820
C2	C5	H17	108.078	C2	C6	C3	110.380
C2	C6	O12	112.820	C2	C6	H18	108.078
C2	O8	H20	108.249	C3	C4	O10	112.820
C3	C4	H16	108.078	C3	C6	O12	112.820
C3	C6	H18	108.078	C3	O9	H21	108.249
C4	C1	C5	110.380	C4	C1	O7	112.820
C4	C1	H13	108.078	C4	C3	C6	110.380
C4	C3	O9	112.820	C4	C3	H15	108.078
C4	O10	H22	108.249	C5	C1	O7	112.820
C5	C1	H13	108.078	C5	C2	C6	110.380
C5	C2	O8	112.820	C5	C2	H14	108.078
C5	O11	H23	108.249	C6	C2	O8	112.820
C6	C2	H14	108.078	C6	C3	O9	112.820
C6	C3	H15	108.078	C6	O12	H24	108.249
O7	C1	H13	104.274	O8	C2	H14	104.274
O9	C3	H15	104.274	O10	C4	H16	104.274
O11	C5	H17	104.274	O12	C6	H18	104.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.147
2	C	0.147
3	C	0.147
4	C	0.147
5	C	0.147
6	C	0.147
7	O	-0.541
8	O	-0.541
9	O	-0.541
10	O	-0.541
11	O	-0.541
12	O	-0.541
13	H	0.083
14	H	0.083
15	H	0.083
16	H	0.083
17	H	0.083
18	H	0.083
19	H	0.312
20	H	0.312
21	H	0.312
22	H	0.312
23	H	0.312
24	H	0.312

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	-84.140	0.000	0.000
y	0.000	-84.140	0.000
z	0.000	0.000	-55.964

Traceless
	x	y	z
x	-14.088	0.000	0.000
y	0.000	-14.088	0.000
z	0.000	0.000	28.176

Polar
3z²-r²	56.352
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	12.111	0.000	0.000
y	0.000	12.112	0.000
z	0.000	0.000	11.288

<r²> (average value of r²) Å²

<r²>	591.765
(<r²>)^1/2	24.326

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)