CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-687.154486
Energy at 298.15K	-687.169386
HF Energy	-687.154486
Nuclear repulsion energy	816.446502

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3665	3651	0.00
2	A_1g	2911	2900	0.00
3	A_1g	1407	1401	0.00
4	A_1g	1313	1308	0.00
5	A_1g	1092	1088	0.00
6	A_1g	969	965	0.00
7	A_1g	418	416	0.00
8	A_1g	111	111	0.00
9	A_1u	1277	1272	0.00
10	A_1u	932	928	0.00
11	A_1u	312	311	0.00
12	A_1u	79	78	0.00
13	A_2g	1142	1138	0.00
14	A_2g	611	609	0.00
15	A_2g	129	129	0.00
16	A_2u	3664	3649	53.14
17	A_2u	2942	2930	184.50
18	A_2u	1414	1409	24.61
19	A_2u	1238	1233	4.60
20	A_2u	1065	1061	24.20
21	A_2u	545	543	0.30
22	A_2u	224	223	21.35
23	E_g	3664	3649	0.00
23	E_g	3664	3649	0.00
24	E_g	2916	2904	0.00
24	E_g	2916	2904	0.00
25	E_g	1395	1390	0.00
25	E_g	1395	1390	0.00
26	E_g	1329	1324	0.00
26	E_g	1329	1324	0.00
27	E_g	1181	1176	0.00
27	E_g	1181	1176	0.00
28	E_g	1059	1055	0.00
28	E_g	1059	1055	0.00
29	E_g	941	937	0.00
29	E_g	941	937	0.00
30	E_g	398	396	0.00
30	E_g	398	396	0.00
31	E_g	355	354	0.00
31	E_g	355	354	0.00
32	E_g	286	285	0.00
32	E_g	286	285	0.00
33	E_g	109	108	0.00
33	E_g	109	108	0.00
34	E_u	3664	3650	20.38
34	E_u	3664	3650	20.38
35	E_u	2903	2891	0.69
35	E_u	2903	2891	0.69
36	E_u	1386	1381	114.81
36	E_u	1386	1381	114.80
37	E_u	1327	1322	37.36
37	E_u	1327	1322	37.36
38	E_u	1166	1162	94.86
38	E_u	1166	1162	94.84
39	E_u	1059	1055	105.48
39	E_u	1059	1054	105.52
40	E_u	933	930	237.73
40	E_u	933	930	237.67
41	E_u	609	607	12.41
41	E_u	609	607	12.41
42	E_u	301	300	107.35
42	E_u	301	300	107.36
43	E_u	184	183	226.03
43	E_u	184	183	226.07
44	E_u	65	64	5.33
44	E_u	65	64	5.33

Unscaled Zero Point Vibrational Energy (zpe) 40957.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 40797.9 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/6-311G**

A	B	C
0.03181	0.03181	0.01662

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

Geometric Data calculated at BLYP/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	0.739	0.246
C2	0.000	-1.479	0.246
C3	1.281	0.739	0.246
C4	0.000	1.479	-0.246
C5	-1.281	-0.739	-0.246
C6	1.281	-0.739	-0.246
O7	-2.487	1.436	-0.077
O8	0.000	-2.871	-0.077
O9	2.487	1.436	-0.077
O10	0.000	2.871	0.077
O11	-2.487	-1.436	0.077
O12	2.487	-1.436	0.077
H13	-1.271	0.734	1.352
H14	0.000	-1.468	1.352
H15	1.271	0.734	1.352
H16	0.000	1.468	-1.352
H17	-1.271	-0.734	-1.352
H18	1.271	-0.734	-1.352
H19	-2.559	1.478	-1.047
H20	0.000	-2.955	-1.047
H21	2.559	1.478	-1.047
H22	0.000	2.955	1.047
H23	-2.559	-1.478	1.047
H24	2.559	-1.478	1.047

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		2.5612	2.5612	1.5586	1.5586	2.9982	1.4299	3.8448	3.8448	2.4929	2.4929	4.3535	1.1060	2.7809	2.7809	2.1740	2.1740	3.3521	1.9630	4.1185	4.1185	2.6816	2.6816	4.5055
C2	2.5612		2.5612	2.9982	1.5586	1.5586	3.8448	1.4299	3.8448	4.3535	2.4929	2.4929	2.7809	1.1060	2.7809	3.3521	2.1740	2.1740	4.1185	1.9630	4.1185	4.5055	2.6816	2.6816
C3	2.5612	2.5612		1.5586	2.9982	1.5586	3.8448	3.8448	1.4299	2.4929	4.3535	2.4929	2.7809	2.7809	1.1060	2.1740	3.3521	2.1740	4.1185	4.1185	1.9630	2.6816	4.5055	2.6816
C4	1.5586	2.9982	1.5586		2.5612	2.5612	2.4929	4.3535	2.4929	1.4299	3.8448	3.8448	2.1740	3.3521	2.1740	1.1060	2.7809	2.7809	2.6816	4.5055	2.6816	1.9630	4.1185	4.1185
C5	1.5586	1.5586	2.9982	2.5612		2.5612	2.4929	2.4929	4.3535	3.8448	1.4299	3.8448	2.1740	2.1740	3.3521	2.7809	1.1060	2.7809	2.6816	2.6816	4.5055	4.1185	1.9630	4.1185
C6	2.9982	1.5586	1.5586	2.5612	2.5612		4.3535	2.4929	2.4929	3.8448	3.8448	1.4299	3.3521	2.1740	2.1740	2.7809	2.7809	1.1060	4.5055	2.6816	2.6816	4.1185	4.1185	1.9630
O7	1.4299	3.8448	3.8448	2.4929	2.4929	4.3535		4.9736	4.9736	2.8756	2.8756	5.7451	2.0036	4.0813	4.0813	2.7949	2.7949	4.5226	0.9738	5.1385	5.1385	3.1236	3.1236	5.9341
O8	3.8448	1.4299	3.8448	4.3535	2.4929	2.4929	4.9736		4.9736	5.7451	2.8756	2.8756	4.0813	2.0036	4.0813	4.5226	2.7949	2.7949	5.1385	0.9738	5.1385	5.9341	3.1236	3.1236
O9	3.8448	3.8448	1.4299	2.4929	4.3535	2.4929	4.9736	4.9736		2.8756	5.7451	2.8756	4.0813	4.0813	2.0036	2.7949	4.5226	2.7949	5.1385	5.1385	0.9738	3.1236	5.9341	3.1236
O10	2.4929	4.3535	2.4929	1.4299	3.8448	3.8448	2.8756	5.7451	2.8756		4.9736	4.9736	2.7949	4.5226	2.7949	2.0036	4.0813	4.0813	3.1236	5.9341	3.1236	0.9738	5.1385	5.1385
O11	2.4929	2.4929	4.3535	3.8448	1.4299	3.8448	2.8756	2.8756	5.7451	4.9736		4.9736	2.7949	2.7949	4.5226	4.0813	2.0036	4.0813	3.1236	3.1236	5.9341	5.1385	0.9738	5.1385
O12	4.3535	2.4929	2.4929	3.8448	3.8448	1.4299	5.7451	2.8756	2.8756	4.9736	4.9736		4.5226	2.7949	2.7949	4.0813	4.0813	2.0036	5.9341	3.1236	3.1236	5.1385	5.1385	0.9738
H13	1.1060	2.7809	2.7809	2.1740	2.1740	3.3521	2.0036	4.0813	4.0813	2.7949	2.7949	4.5226		2.5419	2.5419	3.0772	3.0772	3.9913	2.8234	4.5806	4.5806	2.5773	2.5773	4.4331
H14	2.7809	1.1060	2.7809	3.3521	2.1740	2.1740	4.0813	2.0036	4.0813	4.5226	2.7949	2.7949	2.5419		2.5419	3.9913	3.0772	3.0772	4.5806	2.8234	4.5806	4.4331	2.5773	2.5773
H15	2.7809	2.7809	1.1060	2.1740	3.3521	2.1740	4.0813	4.0813	2.0036	2.7949	4.5226	2.7949	2.5419	2.5419		3.0772	3.9913	3.0772	4.5806	4.5806	2.8234	2.5773	4.4331	2.5773
H16	2.1740	3.3521	2.1740	1.1060	2.7809	2.7809	2.7949	4.5226	2.7949	2.0036	4.0813	4.0813	3.0772	3.9913	3.0772		2.5419	2.5419	2.5773	4.4331	2.5773	2.8234	4.5806	4.5806
H17	2.1740	2.1740	3.3521	2.7809	1.1060	2.7809	2.7949	2.7949	4.5226	4.0813	2.0036	4.0813	3.0772	3.0772	3.9913	2.5419		2.5419	2.5773	2.5773	4.4331	4.5806	2.8234	4.5806
H18	3.3521	2.1740	2.1740	2.7809	2.7809	1.1060	4.5226	2.7949	2.7949	4.0813	4.0813	2.0036	3.9913	3.0772	3.0772	2.5419	2.5419		4.4331	2.5773	2.5773	4.5806	4.5806	2.8234
H19	1.9630	4.1185	4.1185	2.6816	2.6816	4.5055	0.9738	5.1385	5.1385	3.1236	3.1236	5.9341	2.8234	4.5806	4.5806	2.5773	2.5773	4.4331		5.1183	5.1183	3.6222	3.6222	6.2703
H20	4.1185	1.9630	4.1185	4.5055	2.6816	2.6816	5.1385	0.9738	5.1385	5.9341	3.1236	3.1236	4.5806	2.8234	4.5806	4.4331	2.5773	2.5773	5.1183		5.1183	6.2703	3.6222	3.6222
H21	4.1185	4.1185	1.9630	2.6816	4.5055	2.6816	5.1385	5.1385	0.9738	3.1236	5.9341	3.1236	4.5806	4.5806	2.8234	2.5773	4.4331	2.5773	5.1183	5.1183		3.6222	6.2703	3.6222
H22	2.6816	4.5055	2.6816	1.9630	4.1185	4.1185	3.1236	5.9341	3.1236	0.9738	5.1385	5.1385	2.5773	4.4331	2.5773	2.8234	4.5806	4.5806	3.6222	6.2703	3.6222		5.1183	5.1183
H23	2.6816	2.6816	4.5055	4.1185	1.9630	4.1185	3.1236	3.1236	5.9341	5.1385	0.9738	5.1385	2.5773	2.5773	4.4331	4.5806	2.8234	4.5806	3.6222	3.6222	6.2703	5.1183		5.1183
H24	4.5055	2.6816	2.6816	4.1185	4.1185	1.9630	5.9341	3.1236	3.1236	5.1385	5.1385	0.9738	4.4331	2.5773	2.5773	4.5806	4.5806	2.8234	6.2703	3.6222	3.6222	5.1183	5.1183

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.492	C1	C4	O10	112.987
C1	C4	H16	108.141	C1	C5	C2	110.492
C1	C5	O11	112.987	C1	C5	H17	108.141
C1	O7	H19	107.998	C2	C5	O11	112.987
C2	C5	H17	108.141	C2	C6	C3	110.492
C2	C6	O12	112.987	C2	C6	H18	108.141
C2	O8	H20	107.998	C3	C4	O10	112.987
C3	C4	H16	108.141	C3	C6	O12	112.987
C3	C6	H18	108.141	C3	O9	H21	107.998
C4	C1	C5	110.492	C4	C1	O7	112.987
C4	C1	H13	108.141	C4	C3	C6	110.492
C4	C3	O9	112.987	C4	C3	H15	108.141
C4	O10	H22	107.998	C5	C1	O7	112.987
C5	C1	H13	108.141	C5	C2	C6	110.492
C5	C2	O8	112.987	C5	C2	H14	108.141
C5	O11	H23	107.998	C6	C2	O8	112.987
C6	C2	H14	108.141	C6	C3	O9	112.987
C6	C3	H15	108.141	C6	O12	H24	107.998
O7	C1	H13	103.653	O8	C2	H14	103.653
O9	C3	H15	103.653	O10	C4	H16	103.653
O11	C5	H17	103.653	O12	C6	H18	103.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	0.036
4	C	0.036
5	C	0.036
6	C	0.036
7	O	-0.336
8	O	-0.336
9	O	-0.336
10	O	-0.336
11	O	-0.336
12	O	-0.336
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.220
20	H	0.220
21	H	0.220
22	H	0.220
23	H	0.220
24	H	0.220

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	-84.718	0.000	0.000
y	0.000	-84.718	0.000
z	0.000	0.000	-57.361

Traceless
	x	y	z
x	-13.678	0.000	0.000
y	0.000	-13.678	0.000
z	0.000	0.000	27.356

Polar
3z²-r²	54.713
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	14.025	0.000	0.000
y	0.000	14.025	-0.000
z	0.000	-0.000	12.528

<r²> (average value of r²) Å²

<r²>	607.057
(<r²>)^1/2	24.639

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/6-311G**

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)