CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-687.071594
Energy at 298.15K
HF Energy	-687.071594
Nuclear repulsion energy	813.678628

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3683	3541	0.00
2	A_1g	3056	2938	0.00
3	A_1g	1450	1394	0.00
4	A_1g	1325	1273	0.00
5	A_1g	1143	1099	0.00
6	A_1g	1000	962	0.00
7	A_1g	432	415	0.00
8	A_1g	110	105	0.00
9	A_1u	1351	1299	0.00
10	A_1u	1028	988	0.00
11	A_1u	328	316	0.00
12	A_1u	78	75	0.00
13	A_2g	1200	1154	0.00
14	A_2g	618	594	0.00
15	A_2g	161i	155i	0.00
16	A_2u	3683	3540	20.45
17	A_2u	3088	2968	160.64
18	A_2u	1450	1394	26.38
19	A_2u	1265	1216	1.66
20	A_2u	1082	1040	32.49
21	A_2u	553	532	0.07
22	A_2u	229	220	31.69
23	E_g	3682	3539	0.00
23	E_g	3682	3539	0.00
24	E_g	3063	2944	0.00
24	E_g	3063	2944	0.00
25	E_g	1428	1373	0.00
25	E_g	1428	1373	0.00
26	E_g	1393	1339	0.00
26	E_g	1393	1339	0.00
27	E_g	1207	1160	0.00
27	E_g	1207	1160	0.00
28	E_g	1113	1070	0.00
28	E_g	1113	1069	0.00
29	E_g	975	937	0.00
29	E_g	975	937	0.00
30	E_g	401	386	0.00
30	E_g	401	386	0.00
31	E_g	366	352	0.00
31	E_g	366	352	0.00
32	E_g	300	288	0.00
32	E_g	300	288	0.00
33	E_g	74	71	0.00
33	E_g	74	71	0.00
34	E_u	3682	3539	37.72
34	E_u	3682	3539	37.73
35	E_u	3049	2931	4.78
35	E_u	3049	2931	4.79
36	E_u	1420	1365	37.42
36	E_u	1420	1365	37.42
37	E_u	1364	1311	33.97
37	E_u	1364	1311	33.97
38	E_u	1199	1152	169.58
38	E_u	1199	1152	169.57
39	E_u	1114	1071	54.33
39	E_u	1114	1071	54.35
40	E_u	949	912	281.47
40	E_u	949	912	281.44
41	E_u	620	596	8.42
41	E_u	620	596	8.42
42	E_u	298	286	87.53
42	E_u	298	286	87.51
43	E_u	99	95	308.05
43	E_u	99	95	307.85
44	E_u	57	55	101.73
44	E_u	57	55	101.93

Unscaled Zero Point Vibrational Energy (zpe) 41847.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40223.6 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 B3LYP/LANL2DZ

A	B	C
0.03166	0.03166	0.01653

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.272	0.734	0.254
C2	0.000	-1.468	0.254
C3	1.272	0.734	0.254
C4	0.000	1.468	-0.254
C5	-1.272	-0.734	-0.254
C6	1.272	-0.734	-0.254
O7	-2.494	1.440	-0.065
O8	0.000	-2.880	-0.065
O9	2.494	1.440	-0.065
O10	0.000	2.880	0.065
O11	-2.494	-1.440	0.065
O12	2.494	-1.440	0.065
H13	-1.269	0.733	1.355
H14	0.000	-1.466	1.355
H15	1.269	0.733	1.355
H16	0.000	1.466	-1.355
H17	-1.269	-0.733	-1.355
H18	1.269	-0.733	-1.355
H19	-2.623	1.514	-1.034
H20	0.000	-3.029	-1.034
H21	2.623	1.514	-1.034
H22	0.000	3.029	1.034
H23	-2.623	-1.514	1.034
H24	2.623	-1.514	1.034

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		2.5433	2.5433	1.5540	1.5540	2.9805	1.4470	3.8444	3.8444	2.5013	2.5013	4.3523	1.1011	2.7693	2.7693	2.1779	2.1779	3.3466	2.0237	4.1759	4.1759	2.7370	2.7370	4.5644
C2	2.5433		2.5433	2.9805	1.5540	1.5540	3.8444	1.4470	3.8444	4.3523	2.5013	2.5013	2.7693	1.1011	2.7693	3.3466	2.1779	2.1779	4.1759	2.0237	4.1759	4.5644	2.7370	2.7370
C3	2.5433	2.5433		1.5540	2.9805	1.5540	3.8444	3.8444	1.4470	2.5013	4.3523	2.5013	2.7693	2.7693	1.1011	2.1779	3.3466	2.1779	4.1759	4.1759	2.0237	2.7370	4.5644	2.7370
C4	1.5540	2.9805	1.5540		2.5433	2.5433	2.5013	4.3523	2.5013	1.4470	3.8444	3.8444	2.1779	3.3466	2.1779	1.1011	2.7693	2.7693	2.7370	4.5644	2.7370	2.0237	4.1759	4.1759
C5	1.5540	1.5540	2.9805	2.5433		2.5433	2.5013	2.5013	4.3523	3.8444	1.4470	3.8444	2.1779	2.1779	3.3466	2.7693	1.1011	2.7693	2.7370	2.7370	4.5644	4.1759	2.0237	4.1759
C6	2.9805	1.5540	1.5540	2.5433	2.5433		4.3523	2.5013	2.5013	3.8444	3.8444	1.4470	3.3466	2.1779	2.1779	2.7693	2.7693	1.1011	4.5644	2.7370	2.7370	4.1759	4.1759	2.0237
O7	1.4470	3.8444	3.8444	2.5013	2.5013	4.3523		4.9879	4.9879	2.8827	2.8827	5.7610	2.0042	4.0840	4.0841	2.8082	2.8082	4.5330	0.9807	5.2086	5.2086	3.1548	3.1548	6.0100
O8	3.8444	1.4470	3.8444	4.3523	2.5013	2.5013	4.9879		4.9879	5.7610	2.8827	2.8827	4.0841	2.0042	4.0841	4.5330	2.8082	2.8082	5.2086	0.9807	5.2086	6.0100	3.1548	3.1548
O9	3.8444	3.8444	1.4470	2.5013	4.3523	2.5013	4.9879	4.9879		2.8827	5.7610	2.8827	4.0841	4.0840	2.0042	2.8082	4.5330	2.8082	5.2086	5.2086	0.9807	3.1548	6.0100	3.1548
O10	2.5013	4.3523	2.5013	1.4470	3.8444	3.8444	2.8827	5.7610	2.8827		4.9879	4.9879	2.8082	4.5330	2.8082	2.0042	4.0841	4.0841	3.1548	6.0100	3.1548	0.9807	5.2086	5.2086
O11	2.5013	2.5013	4.3523	3.8444	1.4470	3.8444	2.8827	2.8827	5.7610	4.9879		4.9879	2.8082	2.8082	4.5330	4.0840	2.0042	4.0841	3.1548	3.1548	6.0100	5.2086	0.9807	5.2086
O12	4.3523	2.5013	2.5013	3.8444	3.8444	1.4470	5.7610	2.8827	2.8827	4.9879	4.9879		4.5330	2.8082	2.8082	4.0840	4.0841	2.0042	6.0100	3.1548	3.1548	5.2086	5.2086	0.9807
H13	1.1011	2.7693	2.7693	2.1779	2.1779	3.3466	2.0042	4.0841	4.0841	2.8082	2.8082	4.5330		2.5387	2.5387	3.0817	3.0817	3.9927	2.8555	4.6338	4.6338	2.6431	2.6431	4.5061
H14	2.7693	1.1011	2.7693	3.3466	2.1779	2.1779	4.0840	2.0042	4.0840	4.5330	2.8082	2.8082	2.5387		2.5387	3.9927	3.0817	3.0817	4.6338	2.8555	4.6338	4.5061	2.6431	2.6431
H15	2.7693	2.7693	1.1011	2.1779	3.3466	2.1779	4.0841	4.0841	2.0042	2.8082	4.5330	2.8082	2.5387	2.5387		3.0817	3.9927	3.0817	4.6338	4.6338	2.8555	2.6431	4.5061	2.6431
H16	2.1779	3.3466	2.1779	1.1011	2.7693	2.7693	2.8082	4.5330	2.8082	2.0042	4.0840	4.0840	3.0817	3.9927	3.0817		2.5387	2.5387	2.6431	4.5061	2.6431	2.8555	4.6338	4.6338
H17	2.1779	2.1779	3.3466	2.7693	1.1011	2.7693	2.8082	2.8082	4.5330	4.0841	2.0042	4.0841	3.0817	3.0817	3.9927	2.5387		2.5387	2.6431	2.6431	4.5061	4.6338	2.8555	4.6338
H18	3.3466	2.1779	2.1779	2.7693	2.7693	1.1011	4.5330	2.8082	2.8082	4.0841	4.0841	2.0042	3.9927	3.0817	3.0817	2.5387	2.5387		4.5061	2.6431	2.6431	4.6338	4.6338	2.8555
H19	2.0237	4.1759	4.1759	2.7370	2.7370	4.5644	0.9807	5.2086	5.2086	3.1548	3.1548	6.0100	2.8555	4.6338	4.6338	2.6431	2.6431	4.5061		5.2462	5.2462	3.6678	3.6678	6.4012
H20	4.1759	2.0237	4.1759	4.5644	2.7370	2.7370	5.2086	0.9807	5.2086	6.0100	3.1548	3.1548	4.6338	2.8555	4.6338	4.5061	2.6431	2.6431	5.2462		5.2462	6.4012	3.6678	3.6678
H21	4.1759	4.1759	2.0237	2.7370	4.5644	2.7370	5.2086	5.2086	0.9807	3.1548	6.0100	3.1548	4.6338	4.6338	2.8555	2.6431	4.5061	2.6431	5.2462	5.2462		3.6678	6.4012	3.6678
H22	2.7370	4.5644	2.7370	2.0237	4.1759	4.1759	3.1548	6.0100	3.1548	0.9807	5.2086	5.2086	2.6431	4.5061	2.6431	2.8555	4.6338	4.6338	3.6678	6.4012	3.6678		5.2462	5.2462
H23	2.7370	2.7370	4.5644	4.1759	2.0237	4.1759	3.1548	3.1548	6.0100	5.2086	0.9807	5.2086	2.6431	2.6431	4.5061	4.6338	2.8555	4.6338	3.6678	3.6678	6.4012	5.2462		5.2462
H24	4.5644	2.7370	2.7370	4.1759	4.1759	2.0237	6.0100	3.1548	3.1548	5.2086	5.2086	0.9807	4.5061	2.6431	2.6431	4.6338	4.6338	2.8555	6.4012	3.6678	3.6678	5.2462	5.2462

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.835	C1	C4	O10	112.869
C1	C4	H16	109.036	C1	C5	C2	109.835
C1	C5	O11	112.869	C1	C5	H17	109.036
C1	O7	H19	111.492	C2	C5	O11	112.869
C2	C5	H17	109.036	C2	C6	C3	109.835
C2	C6	O12	112.869	C2	C6	H18	109.036
C2	O8	H20	111.492	C3	C4	O10	112.869
C3	C4	H16	109.036	C3	C6	O12	112.869
C3	C6	H18	109.036	C3	O9	H21	111.492
C4	C1	C5	109.835	C4	C1	O7	112.869
C4	C1	H13	109.036	C4	C3	C6	109.835
C4	C3	O9	112.869	C4	C3	H15	109.036
C4	O10	H22	111.492	C5	C1	O7	112.869
C5	C1	H13	109.036	C5	C2	C6	109.835
C5	C2	O8	112.869	C5	C2	H14	109.036
C5	O11	H23	111.492	C6	C2	O8	112.869
C6	C2	H14	109.036	C6	C3	O9	112.869
C6	C3	H15	109.036	C6	O12	H24	111.492
O7	C1	H13	102.883	O8	C2	H14	102.883
O9	C3	H15	102.883	O10	C4	H16	102.883
O11	C5	H17	102.883	O12	C6	H18	102.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	-0.104
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	O	-0.437
8	O	-0.437
9	O	-0.437
10	O	-0.437
11	O	-0.437
12	O	-0.437
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.342
20	H	0.342
21	H	0.342
22	H	0.342
23	H	0.342
24	H	0.342

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	-88.991	0.000	0.000
y	0.000	-88.991	0.000
z	0.000	0.000	-55.239

Traceless
	x	y	z
x	-16.876	0.000	0.000
y	0.000	-16.876	0.000
z	0.000	0.000	33.752

Polar
3z²-r²	67.504
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	12.234	0.000	0.000
y	0.000	12.234	-0.000
z	0.000	-0.000	10.970

<r²> (average value of r²) Å²

<r²>	612.144
(<r²>)^1/2	24.742

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)