CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-686.467885
Energy at 298.15K
HF Energy	-686.467885
Nuclear repulsion energy	829.262451

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3874	3701	0.00
2	A_1g	3017	2882	0.00
3	A_1g	1437	1373	0.00
4	A_1g	1329	1270	0.00
5	A_1g	1221	1167	0.00
6	A_1g	1012	967	0.00
7	A_1g	452	431	0.00
8	A_1g	121	116	0.00
9	A_1u	1339	1279	0.00
10	A_1u	1039	993	0.00
11	A_1u	316	302	0.00
12	A_1u	107i	102i	0.00
13	A_2g	1172	1120	0.00
14	A_2g	649	620	0.00
15	A_2g	127i	122i	0.00
16	A_2u	3872	3699	122.68
17	A_2u	3048	2912	161.28
18	A_2u	1441	1377	17.57
19	A_2u	1278	1221	0.02
20	A_2u	1148	1097	22.95
21	A_2u	581	555	0.30
22	A_2u	234	223	27.25
23	E_g	3872	3699	0.00
23	E_g	3872	3699	0.00
24	E_g	3025	2890	0.00
24	E_g	3025	2890	0.00
25	E_g	1420	1357	0.00
25	E_g	1420	1357	0.00
26	E_g	1392	1330	0.00
26	E_g	1392	1330	0.00
27	E_g	1200	1147	0.00
27	E_g	1200	1147	0.00
28	E_g	1163	1111	0.00
28	E_g	1163	1111	0.00
29	E_g	1035	989	0.00
29	E_g	1035	989	0.00
30	E_g	414	395	0.00
30	E_g	414	395	0.00
31	E_g	377	360	0.00
31	E_g	377	360	0.00
32	E_g	285	272	0.00
32	E_g	285	272	0.00
33	E_g	55i	52i	0.00
33	E_g	55i	52i	0.00
34	E_u	3873	3700	36.35
34	E_u	3873	3700	36.35
35	E_u	3012	2877	2.79
35	E_u	3012	2877	2.80
36	E_u	1422	1358	105.00
36	E_u	1422	1358	104.99
37	E_u	1361	1300	35.30
37	E_u	1361	1300	35.30
38	E_u	1201	1147	234.95
38	E_u	1201	1147	234.94
39	E_u	1163	1111	10.82
39	E_u	1163	1111	10.84
40	E_u	1005	960	243.96
40	E_u	1005	960	243.96
41	E_u	636	608	3.57
41	E_u	636	608	3.57
42	E_u	312	298	62.01
42	E_u	312	298	62.03
43	E_u	116	111	305.25
43	E_u	116	111	305.21
44	E_u	67	64	41.09
44	E_u	67	64	41.08

Unscaled Zero Point Vibrational Energy (zpe) 42466.1 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 40567.9 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 PBE1PBE/6-31+G**

A	B	C
0.03287	0.03287	0.01718

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.247
C2	0.000	-1.456	0.247
C3	1.261	0.728	0.247
C4	0.000	1.456	-0.247
C5	-1.261	-0.728	-0.247
C6	1.261	-0.728	-0.247
O7	-2.444	1.411	-0.066
O8	0.000	-2.822	-0.066
O9	2.444	1.411	-0.066
O10	0.000	2.822	0.066
O11	-2.444	-1.411	0.066
O12	2.444	-1.411	0.066
H13	-1.241	0.716	1.350
H14	0.000	-1.432	1.350
H15	1.241	0.716	1.350
H16	0.000	1.432	-1.350
H17	-1.241	-0.716	-1.350
H18	1.241	-0.716	-1.350
H19	-2.543	1.468	-1.023
H20	0.000	-2.936	-1.023
H21	2.543	1.468	-1.023
H22	0.000	2.936	1.023
H23	-2.543	-1.468	1.023
H24	2.543	-1.468	1.023

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		2.5216	2.5216	1.5376	1.5376	2.9534	1.4015	3.7801	3.7801	2.4511	2.4511	4.2817	1.1026	2.7335	2.7335	2.1532	2.1532	3.3004	1.9503	4.0776	4.0776	2.6583	2.6583	4.4598
C2	2.5216		2.5216	2.9534	1.5376	1.5376	3.7801	1.4015	3.7801	4.2817	2.4511	2.4511	2.7335	1.1026	2.7335	3.3004	2.1532	2.1532	4.0776	1.9503	4.0776	4.4598	2.6583	2.6583
C3	2.5216	2.5216		1.5376	2.9534	1.5376	3.7801	3.7801	1.4015	2.4511	4.2817	2.4511	2.7335	2.7335	1.1026	2.1532	3.3004	2.1532	4.0776	4.0776	1.9503	2.6583	4.4598	2.6583
C4	1.5376	2.9534	1.5376		2.5216	2.5216	2.4511	4.2817	2.4511	1.4015	3.7801	3.7801	2.1532	3.3004	2.1532	1.1026	2.7335	2.7335	2.6583	4.4598	2.6583	1.9503	4.0776	4.0776
C5	1.5376	1.5376	2.9534	2.5216		2.5216	2.4511	2.4511	4.2817	3.7801	1.4015	3.7801	2.1532	2.1532	3.3004	2.7335	1.1026	2.7335	2.6583	2.6583	4.4598	4.0776	1.9503	4.0776
C6	2.9534	1.5376	1.5376	2.5216	2.5216		4.2817	2.4511	2.4511	3.7801	3.7801	1.4015	3.3004	2.1532	2.1532	2.7335	2.7335	1.1026	4.4598	2.6583	2.6583	4.0776	4.0776	1.9503
O7	1.4015	3.7801	3.7801	2.4511	2.4511	4.2817		4.8878	4.8878	2.8250	2.8250	5.6455	1.9834	4.0076	4.0076	2.7608	2.7608	4.4440	0.9637	5.0779	5.0779	3.0794	3.0794	5.8599
O8	3.7801	1.4015	3.7801	4.2817	2.4511	2.4511	4.8878		4.8878	5.6455	2.8250	2.8250	4.0076	1.9834	4.0076	4.4440	2.7608	2.7608	5.0779	0.9637	5.0779	5.8599	3.0794	3.0794
O9	3.7801	3.7801	1.4015	2.4511	4.2817	2.4511	4.8878	4.8878		2.8250	5.6455	2.8250	4.0076	4.0076	1.9834	2.7608	4.4440	2.7608	5.0779	5.0779	0.9637	3.0794	5.8599	3.0794
O10	2.4511	4.2817	2.4511	1.4015	3.7801	3.7801	2.8250	5.6455	2.8250		4.8878	4.8878	2.7608	4.4440	2.7608	1.9834	4.0076	4.0076	3.0794	5.8599	3.0794	0.9637	5.0779	5.0779
O11	2.4511	2.4511	4.2817	3.7801	1.4015	3.7801	2.8250	2.8250	5.6455	4.8878		4.8878	2.7608	2.7608	4.4440	4.0076	1.9834	4.0076	3.0794	3.0794	5.8599	5.0779	0.9637	5.0779
O12	4.2817	2.4511	2.4511	3.7801	3.7801	1.4015	5.6455	2.8250	2.8250	4.8878	4.8878		4.4440	2.7608	2.7608	4.0076	4.0076	1.9834	5.8599	3.0794	3.0794	5.0779	5.0779	0.9637
H13	1.1026	2.7335	2.7335	2.1532	2.1532	3.3004	1.9834	4.0076	4.0076	2.7608	2.7608	4.4440		2.4810	2.4811	3.0558	3.0558	3.9362	2.8086	4.5283	4.5283	2.5639	2.5639	4.3807
H14	2.7335	1.1026	2.7335	3.3004	2.1532	2.1532	4.0076	1.9834	4.0076	4.4440	2.7608	2.7608	2.4810		2.4810	3.9362	3.0558	3.0558	4.5283	2.8086	4.5283	4.3807	2.5639	2.5639
H15	2.7335	2.7335	1.1026	2.1532	3.3004	2.1532	4.0076	4.0076	1.9834	2.7608	4.4440	2.7608	2.4811	2.4810		3.0558	3.9362	3.0558	4.5283	4.5283	2.8086	2.5639	4.3807	2.5639
H16	2.1532	3.3004	2.1532	1.1026	2.7335	2.7335	2.7608	4.4440	2.7608	1.9834	4.0076	4.0076	3.0558	3.9362	3.0558		2.4810	2.4810	2.5639	4.3807	2.5639	2.8086	4.5283	4.5283
H17	2.1532	2.1532	3.3004	2.7335	1.1026	2.7335	2.7608	2.7608	4.4440	4.0076	1.9834	4.0076	3.0558	3.0558	3.9362	2.4810		2.4811	2.5639	2.5639	4.3807	4.5283	2.8086	4.5283
H18	3.3004	2.1532	2.1532	2.7335	2.7335	1.1026	4.4440	2.7608	2.7608	4.0076	4.0076	1.9834	3.9362	3.0558	3.0558	2.4810	2.4811		4.3807	2.5639	2.5639	4.5283	4.5283	2.8086
H19	1.9503	4.0776	4.0776	2.6583	2.6583	4.4598	0.9637	5.0779	5.0779	3.0794	3.0794	5.8599	2.8086	4.5283	4.5283	2.5639	2.5639	4.3807		5.0854	5.0854	3.5781	3.5781	6.2180
H20	4.0776	1.9503	4.0776	4.4598	2.6583	2.6583	5.0779	0.9637	5.0779	5.8599	3.0794	3.0794	4.5283	2.8086	4.5283	4.3807	2.5639	2.5639	5.0854		5.0854	6.2180	3.5781	3.5781
H21	4.0776	4.0776	1.9503	2.6583	4.4598	2.6583	5.0779	5.0779	0.9637	3.0794	5.8599	3.0794	4.5283	4.5283	2.8086	2.5639	4.3807	2.5639	5.0854	5.0854		3.5781	6.2180	3.5781
H22	2.6583	4.4598	2.6583	1.9503	4.0776	4.0776	3.0794	5.8599	3.0794	0.9637	5.0779	5.0779	2.5639	4.3807	2.5639	2.8086	4.5283	4.5283	3.5781	6.2180	3.5781		5.0854	5.0854
H23	2.6583	2.6583	4.4598	4.0776	1.9503	4.0776	3.0794	3.0794	5.8599	5.0779	0.9637	5.0779	2.5639	2.5639	4.3807	4.5283	2.8086	4.5283	3.5781	3.5781	6.2180	5.0854		5.0854
H24	4.4598	2.6583	2.6583	4.0776	4.0776	1.9503	5.8599	3.0794	3.0794	5.0779	5.0779	0.9637	4.3807	2.5639	2.5639	4.5283	4.5283	2.8086	6.2180	3.5781	3.5781	5.0854	5.0854

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.168	C1	C4	O10	112.932
C1	C4	H16	108.154	C1	C5	C2	110.168
C1	C5	O11	112.932	C1	C5	H17	108.153
C1	O7	H19	109.698	C2	C5	O11	112.932
C2	C5	H17	108.154	C2	C6	C3	110.168
C2	C6	O12	112.932	C2	C6	H18	108.154
C2	O8	H20	109.698	C3	C4	O10	112.932
C3	C4	H16	108.154	C3	C6	O12	112.932
C3	C6	H18	108.153	C3	O9	H21	109.698
C4	C1	C5	110.168	C4	C1	O7	112.932
C4	C1	H13	108.154	C4	C3	C6	110.168
C4	C3	O9	112.932	C4	C3	H15	108.154
C4	O10	H22	109.698	C5	C1	O7	112.932
C5	C1	H13	108.153	C5	C2	C6	110.168
C5	C2	O8	112.932	C5	C2	H14	108.154
C5	O11	H23	109.698	C6	C2	O8	112.932
C6	C2	H14	108.154	C6	C3	O9	112.932
C6	C3	H15	108.153	C6	O12	H24	109.698
O7	C1	H13	104.118	O8	C2	H14	104.118
O9	C3	H15	104.118	O10	C4	H16	104.118
O11	C5	H17	104.118	O12	C6	H18	104.118

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.080
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.080
7	O	-0.429
8	O	-0.429
9	O	-0.429
10	O	-0.429
11	O	-0.429
12	O	-0.429
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157
18	H	0.157
19	H	0.352
20	H	0.352
21	H	0.352
22	H	0.352
23	H	0.352
24	H	0.352

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	-86.662	0.000	0.000
y	0.000	-86.662	0.000
z	0.000	0.000	-56.574

Traceless
	x	y	z
x	-15.044	0.000	0.000
y	0.000	-15.044	0.000
z	0.000	0.000	30.088

Polar
3z²-r²	60.175
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	14.590	0.000	0.000
y	0.000	14.590	0.000
z	0.000	0.000	12.421

<r²> (average value of r²) Å²

<r²>	590.062
(<r²>)^1/2	24.291

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)