CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-687.226206
Energy at 298.15K
HF Energy	-687.226206
Nuclear repulsion energy	816.605145

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3643	3634	0.00
2	A_1g	2923	2916	0.00
3	A_1g	1402	1399	0.00
4	A_1g	1301	1298	0.00
5	A_1g	1079	1077	0.00
6	A_1g	972	969	0.00
7	A_1g	419	418	0.00
8	A_1g	109	108	0.00
9	A_1u	1283	1280	0.00
10	A_1u	932	930	0.00
11	A_1u	313	312	0.00
12	A_1u	38	38	0.00
13	A_2g	1153	1150	0.00
14	A_2g	617	615	0.00
15	A_2g	55i	55i	0.00
16	A_2u	3642	3633	54.22
17	A_2u	2955	2948	156.09
18	A_2u	1409	1405	19.81
19	A_2u	1226	1223	3.89
20	A_2u	1055	1052	25.58
21	A_2u	544	542	0.17
22	A_2u	227	227	24.59
23	E_g	3642	3633	0.00
23	E_g	3642	3633	0.00
24	E_g	2930	2922	0.00
24	E_g	2930	2922	0.00
25	E_g	1390	1386	0.00
25	E_g	1390	1386	0.00
26	E_g	1332	1329	0.00
26	E_g	1332	1329	0.00
27	E_g	1174	1171	0.00
27	E_g	1174	1171	0.00
28	E_g	1053	1050	0.00
28	E_g	1053	1050	0.00
29	E_g	936	934	0.00
29	E_g	936	934	0.00
30	E_g	399	398	0.00
30	E_g	399	398	0.00
31	E_g	357	357	0.00
31	E_g	357	357	0.00
32	E_g	283	283	0.00
32	E_g	283	283	0.00
33	E_g	77	77	0.00
33	E_g	77	77	0.00
34	E_u	3642	3633	26.85
34	E_u	3642	3633	26.85
35	E_u	2916	2908	1.77
35	E_u	2916	2908	1.77
36	E_u	1383	1380	88.91
36	E_u	1383	1380	88.90
37	E_u	1325	1321	36.47
37	E_u	1324	1321	36.48
38	E_u	1167	1164	99.48
38	E_u	1167	1164	99.46
39	E_u	1052	1049	85.95
39	E_u	1052	1049	85.99
40	E_u	930	928	257.33
40	E_u	930	928	257.29
41	E_u	612	611	10.48
41	E_u	612	611	10.48
42	E_u	298	298	70.66
42	E_u	298	298	70.65
43	E_u	142	142	270.90
43	E_u	142	142	270.95
44	E_u	62	62	8.82
44	E_u	62	62	8.84

Unscaled Zero Point Vibrational Energy (zpe) 40695.3 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 40593.5 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 BLYP/TZVP

A	B	C
0.03184	0.03184	0.01663

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

Geometric Data calculated at BLYP/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.279	0.738	0.246
C2	0.000	-1.476	0.246
C3	1.279	0.738	0.246
C4	0.000	1.476	-0.246
C5	-1.279	-0.738	-0.246
C6	1.279	-0.738	-0.246
O7	-2.485	1.435	-0.081
O8	0.000	-2.870	-0.081
O9	2.485	1.435	-0.081
O10	0.000	2.870	0.081
O11	-2.485	-1.435	0.081
O12	2.485	-1.435	0.081
H13	-1.273	0.735	1.350
H14	0.000	-1.470	1.350
H15	1.273	0.735	1.350
H16	0.000	1.470	-1.350
H17	-1.273	-0.735	-1.350
H18	1.273	-0.735	-1.350
H19	-2.568	1.482	-1.052
H20	0.000	-2.965	-1.052
H21	2.568	1.482	-1.052
H22	0.000	2.965	1.052
H23	-2.568	-1.482	1.052
H24	2.568	-1.482	1.052

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		2.5573	2.5573	1.5564	1.5564	2.9937	1.4313	3.8419	3.8419	2.4911	2.4911	4.3494	1.1040	2.7802	2.7802	2.1723	2.1723	3.3510	1.9753	4.1273	4.1273	2.6913	2.6913	4.5140
C2	2.5573		2.5573	2.9937	1.5564	1.5564	3.8419	1.4313	3.8419	4.3494	2.4911	2.4911	2.7802	1.1040	2.7802	3.3510	2.1723	2.1723	4.1273	1.9753	4.1273	4.5140	2.6913	2.6913
C3	2.5573	2.5573		1.5564	2.9937	1.5564	3.8419	3.8419	1.4313	2.4911	4.3494	2.4911	2.7802	2.7802	1.1040	2.1723	3.3510	2.1723	4.1273	4.1273	1.9753	2.6913	4.5140	2.6913
C4	1.5564	2.9937	1.5564		2.5573	2.5573	2.4911	4.3494	2.4911	1.4313	3.8419	3.8419	2.1723	3.3510	2.1723	1.1040	2.7802	2.7802	2.6913	4.5140	2.6913	1.9753	4.1273	4.1273
C5	1.5564	1.5564	2.9937	2.5573		2.5573	2.4911	2.4911	4.3494	3.8419	1.4313	3.8419	2.1723	2.1723	3.3510	2.7802	1.1040	2.7802	2.6913	2.6913	4.5140	4.1273	1.9753	4.1273
C6	2.9937	1.5564	1.5564	2.5573	2.5573		4.3494	2.4911	2.4911	3.8419	3.8419	1.4313	3.3510	2.1723	2.1723	2.7802	2.7802	1.1040	4.5140	2.6913	2.6913	4.1273	4.1273	1.9753
O7	1.4313	3.8419	3.8419	2.4911	2.4911	4.3494		4.9706	4.9706	2.8744	2.8744	5.7419	2.0023	4.0822	4.0822	2.7907	2.7907	4.5214	0.9755	5.1457	5.1457	3.1310	3.1310	5.9439
O8	3.8419	1.4313	3.8419	4.3494	2.4911	2.4911	4.9706		4.9706	5.7419	2.8744	2.8744	4.0822	2.0023	4.0822	4.5214	2.7907	2.7907	5.1457	0.9755	5.1457	5.9439	3.1310	3.1310
O9	3.8419	3.8419	1.4313	2.4911	4.3494	2.4911	4.9706	4.9706		2.8744	5.7419	2.8744	4.0822	4.0822	2.0023	2.7907	4.5214	2.7907	5.1457	5.1457	0.9755	3.1310	5.9439	3.1310
O10	2.4911	4.3494	2.4911	1.4313	3.8419	3.8419	2.8744	5.7419	2.8744		4.9706	4.9706	2.7907	4.5214	2.7907	2.0023	4.0822	4.0822	3.1310	5.9439	3.1310	0.9755	5.1457	5.1457
O11	2.4911	2.4911	4.3494	3.8419	1.4313	3.8419	2.8744	2.8744	5.7419	4.9706		4.9706	2.7907	2.7907	4.5214	4.0822	2.0023	4.0822	3.1310	3.1310	5.9439	5.1457	0.9755	5.1457
O12	4.3494	2.4911	2.4911	3.8419	3.8419	1.4313	5.7419	2.8744	2.8744	4.9706	4.9706		4.5214	2.7907	2.7907	4.0822	4.0822	2.0023	5.9439	3.1310	3.1310	5.1457	5.1457	0.9755
H13	1.1040	2.7802	2.7802	2.1723	2.1723	3.3510	2.0023	4.0822	4.0822	2.7907	2.7907	4.5214		2.5459	2.5459	3.0745	3.0745	3.9918	2.8297	4.5915	4.5915	2.5850	2.5850	4.4448
H14	2.7802	1.1040	2.7802	3.3510	2.1723	2.1723	4.0822	2.0023	4.0822	4.5214	2.7907	2.7907	2.5459		2.5459	3.9918	3.0745	3.0745	4.5915	2.8297	4.5915	4.4448	2.5850	2.5850
H15	2.7802	2.7802	1.1040	2.1723	3.3510	2.1723	4.0822	4.0822	2.0023	2.7907	4.5214	2.7907	2.5459	2.5459		3.0745	3.9918	3.0745	4.5915	4.5915	2.8297	2.5850	4.4448	2.5850
H16	2.1723	3.3510	2.1723	1.1040	2.7802	2.7802	2.7907	4.5214	2.7907	2.0023	4.0822	4.0822	3.0745	3.9918	3.0745		2.5459	2.5459	2.5850	4.4448	2.5850	2.8297	4.5915	4.5915
H17	2.1723	2.1723	3.3510	2.7802	1.1040	2.7802	2.7907	2.7907	4.5214	4.0822	2.0023	4.0822	3.0745	3.0745	3.9918	2.5459		2.5459	2.5850	2.5850	4.4448	4.5915	2.8297	4.5915
H18	3.3510	2.1723	2.1723	2.7802	2.7802	1.1040	4.5214	2.7907	2.7907	4.0822	4.0822	2.0023	3.9918	3.0745	3.0745	2.5459	2.5459		4.4448	2.5850	2.5850	4.5915	4.5915	2.8297
H19	1.9753	4.1273	4.1273	2.6913	2.6913	4.5140	0.9755	5.1457	5.1457	3.1310	3.1310	5.9439	2.8297	4.5915	4.5915	2.5850	2.5850	4.4448		5.1354	5.1354	3.6359	3.6359	6.2923
H20	4.1273	1.9753	4.1273	4.5140	2.6913	2.6913	5.1457	0.9755	5.1457	5.9439	3.1310	3.1310	4.5915	2.8297	4.5915	4.4448	2.5850	2.5850	5.1354		5.1354	6.2923	3.6359	3.6359
H21	4.1273	4.1273	1.9753	2.6913	4.5140	2.6913	5.1457	5.1457	0.9755	3.1310	5.9439	3.1310	4.5915	4.5915	2.8297	2.5850	4.4448	2.5850	5.1354	5.1354		3.6359	6.2923	3.6359
H22	2.6913	4.5140	2.6913	1.9753	4.1273	4.1273	3.1310	5.9439	3.1310	0.9755	5.1457	5.1457	2.5850	4.4448	2.5850	2.8297	4.5915	4.5915	3.6359	6.2923	3.6359		5.1354	5.1354
H23	2.6913	2.6913	4.5140	4.1273	1.9753	4.1273	3.1310	3.1310	5.9439	5.1457	0.9755	5.1457	2.5850	2.5850	4.4448	4.5915	2.8297	4.5915	3.6359	3.6359	6.2923	5.1354		5.1354
H24	4.5140	2.6913	2.6913	4.1273	4.1273	1.9753	5.9439	3.1310	3.1310	5.1457	5.1457	0.9755	4.4448	2.5850	2.5850	4.5915	4.5915	2.8297	6.2923	3.6359	3.6359	5.1354	5.1354

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.480	C1	C4	O10	112.912
C1	C4	H16	108.273	C1	C5	C2	110.480
C1	C5	O11	112.912	C1	C5	H17	108.273
C1	O7	H19	108.830	C2	C5	O11	112.912
C2	C5	H17	108.273	C2	C6	C3	110.480
C2	C6	O12	112.912	C2	C6	H18	108.273
C2	O8	H20	108.830	C3	C4	O10	112.912
C3	C4	H16	108.273	C3	C6	O12	112.912
C3	C6	H18	108.273	C3	O9	H21	108.830
C4	C1	C5	110.480	C4	C1	O7	112.912
C4	C1	H13	108.273	C4	C3	C6	110.480
C4	C3	O9	112.912	C4	C3	H15	108.273
C4	O10	H22	108.830	C5	C1	O7	112.912
C5	C1	H13	108.273	C5	C2	C6	110.480
C5	C2	O8	112.912	C5	C2	H14	108.273
C5	O11	H23	108.830	C6	C2	O8	112.912
C6	C2	H14	108.273	C6	C3	O9	112.912
C6	C3	H15	108.273	C6	O12	H24	108.830
O7	C1	H13	103.572	O8	C2	H14	103.572
O9	C3	H15	103.572	O10	C4	H16	103.572
O11	C5	H17	103.572	O12	C6	H18	103.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	O	-0.276
8	O	-0.276
9	O	-0.276
10	O	-0.276
11	O	-0.276
12	O	-0.276
13	H	0.111
14	H	0.111
15	H	0.111
16	H	0.111
17	H	0.111
18	H	0.111
19	H	0.254
20	H	0.254
21	H	0.254
22	H	0.254
23	H	0.254
24	H	0.254

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	-87.049	0.000	0.000
y	0.000	-87.049	0.000
z	0.000	0.000	-57.769

Traceless
	x	y	z
x	-14.640	0.000	0.000
y	0.000	-14.640	0.000
z	0.000	0.000	29.280

Polar
3z²-r²	58.561
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	15.046	0.000	0.000
y	0.000	15.047	-0.000
z	0.000	-0.000	12.979

<r²> (average value of r²) Å²

<r²>	607.857
(<r²>)^1/2	24.655

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/TZVP

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)