CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-687.134310
Energy at 298.15K
HF Energy	-687.134310
Nuclear repulsion energy	830.232064

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3837	3662	0.00
2	A_1g	3020	2882	0.00
3	A_1g	1467	1400	0.00
4	A_1g	1362	1300	0.00
5	A_1g	1218	1163	0.00
6	A_1g	1018	972	0.00
7	A_1g	449	429	0.00
8	A_1g	120	115	0.00
9	A_1u	1350	1288	0.00
10	A_1u	1036	989	0.00
11	A_1u	332	317	0.00
12	A_1u	112i	107i	0.00
13	A_2g	1178	1125	0.00
14	A_2g	645	615	0.00
15	A_2g	95i	91i	0.00
16	A_2u	3836	3661	55.07
17	A_2u	3052	2913	202.64
18	A_2u	1469	1402	24.38
19	A_2u	1297	1238	3.34
20	A_2u	1159	1106	29.14
21	A_2u	580	554	0.64
22	A_2u	229	219	24.55
23	E_g	3836	3661	0.00
23	E_g	3836	3661	0.00
24	E_g	3026	2888	0.00
24	E_g	3026	2888	0.00
25	E_g	1447	1381	0.00
25	E_g	1447	1381	0.00
26	E_g	1404	1340	0.00
26	E_g	1404	1340	0.00
27	E_g	1223	1167	0.00
27	E_g	1223	1167	0.00
28	E_g	1167	1114	0.00
28	E_g	1167	1114	0.00
29	E_g	1033	986	0.00
29	E_g	1033	986	0.00
30	E_g	412	393	0.00
30	E_g	412	393	0.00
31	E_g	372	355	0.00
31	E_g	372	355	0.00
32	E_g	299	285	0.00
32	E_g	299	285	0.00
33	E_g	63i	60i	0.00
33	E_g	63i	60i	0.00
34	E_u	3836	3661	24.75
34	E_u	3836	3661	24.74
35	E_u	3012	2875	1.24
35	E_u	3012	2875	1.24
36	E_u	1445	1380	124.99
36	E_u	1445	1380	124.99
37	E_u	1381	1318	49.27
37	E_u	1380	1318	49.27
38	E_u	1217	1161	213.56
38	E_u	1217	1161	213.60
39	E_u	1167	1114	41.05
39	E_u	1167	1114	41.08
40	E_u	1006	960	259.37
40	E_u	1006	960	259.37
41	E_u	632	603	6.45
41	E_u	632	603	6.45
42	E_u	317	303	99.93
42	E_u	317	303	99.92
43	E_u	136	130	304.42
43	E_u	136	130	304.43
44	E_u	67	64	20.65
44	E_u	67	64	20.64

Unscaled Zero Point Vibrational Energy (zpe) 42593.6 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 40651.3 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 mPW1PW91/6-311G*

A	B	C
0.03293	0.03293	0.01720

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.259	0.727	0.246
C2	0.000	-1.454	0.246
C3	1.259	0.727	0.246
C4	0.000	1.454	-0.246
C5	-1.259	-0.727	-0.246
C6	1.259	-0.727	-0.246
O7	-2.443	1.410	-0.062
O8	0.000	-2.820	-0.062
O9	2.443	1.410	-0.062
O10	0.000	2.820	0.062
O11	-2.443	-1.410	0.062
O12	2.443	-1.410	0.062
H13	-1.238	0.715	1.346
H14	0.000	-1.430	1.346
H15	1.238	0.715	1.346
H16	0.000	1.430	-1.346
H17	-1.238	-0.715	-1.346
H18	1.238	-0.715	-1.346
H19	-2.537	1.465	-1.016
H20	0.000	-2.929	-1.016
H21	2.537	1.465	-1.016
H22	0.000	2.929	1.016
H23	-2.537	-1.465	1.016
H24	2.537	-1.465	1.016

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		2.5186	2.5186	1.5352	1.5352	2.9496	1.4006	3.7770	3.7770	2.4499	2.4499	4.2785	1.0999	2.7290	2.7290	2.1481	2.1481	3.2942	1.9414	4.0678	4.0678	2.6510	2.6510	4.4503
C2	2.5186		2.5186	2.9496	1.5352	1.5352	3.7770	1.4006	3.7770	4.2785	2.4499	2.4499	2.7290	1.0999	2.7290	3.2942	2.1481	2.1481	4.0678	1.9414	4.0678	4.4503	2.6510	2.6510
C3	2.5186	2.5186		1.5352	2.9496	1.5352	3.7770	3.7770	1.4006	2.4499	4.2785	2.4499	2.7290	2.7290	1.0999	2.1481	3.2942	2.1481	4.0678	4.0678	1.9414	2.6510	4.4503	2.6510
C4	1.5352	2.9496	1.5352		2.5186	2.5186	2.4499	4.2785	2.4499	1.4006	3.7770	3.7770	2.1481	3.2942	2.1481	1.0999	2.7290	2.7290	2.6510	4.4503	2.6510	1.9414	4.0678	4.0678
C5	1.5352	1.5352	2.9496	2.5186		2.5186	2.4499	2.4499	4.2785	3.7770	1.4006	3.7770	2.1481	2.1481	3.2942	2.7290	1.0999	2.7290	2.6510	2.6510	4.4503	4.0678	1.9414	4.0678
C6	2.9496	1.5352	1.5352	2.5186	2.5186		4.2785	2.4499	2.4499	3.7770	3.7770	1.4006	3.2942	2.1481	2.1481	2.7290	2.7290	1.0999	4.4503	2.6510	2.6510	4.0678	4.0678	1.9414
O7	1.4006	3.7770	3.7770	2.4499	2.4499	4.2785		4.8852	4.8852	2.8231	2.8231	5.6422	1.9786	4.0017	4.0017	2.7596	2.7596	4.4401	0.9606	5.0702	5.0702	3.0716	3.0716	5.8497
O8	3.7770	1.4006	3.7770	4.2785	2.4499	2.4499	4.8852		4.8852	5.6422	2.8231	2.8231	4.0017	1.9786	4.0017	4.4401	2.7596	2.7596	5.0702	0.9606	5.0702	5.8497	3.0716	3.0716
O9	3.7770	3.7770	1.4006	2.4499	4.2785	2.4499	4.8852	4.8852		2.8231	5.6422	2.8231	4.0017	4.0017	1.9786	2.7596	4.4401	2.7596	5.0702	5.0702	0.9606	3.0716	5.8497	3.0716
O10	2.4499	4.2785	2.4499	1.4006	3.7770	3.7770	2.8231	5.6422	2.8231		4.8852	4.8852	2.7596	4.4401	2.7596	1.9786	4.0017	4.0017	3.0716	5.8497	3.0716	0.9606	5.0702	5.0702
O11	2.4499	2.4499	4.2785	3.7770	1.4006	3.7770	2.8231	2.8231	5.6422	4.8852		4.8852	2.7596	2.7596	4.4401	4.0017	1.9786	4.0017	3.0716	3.0716	5.8497	5.0702	0.9606	5.0702
O12	4.2785	2.4499	2.4499	3.7770	3.7770	1.4006	5.6422	2.8231	2.8231	4.8852	4.8852		4.4401	2.7596	2.7596	4.0017	4.0017	1.9786	5.8497	3.0716	3.0716	5.0702	5.0702	0.9606
H13	1.0999	2.7290	2.7290	2.1481	2.1481	3.2942	1.9786	4.0017	4.0017	2.7596	2.7596	4.4401		2.4766	2.4766	3.0479	3.0479	3.9272	2.7976	4.5157	4.5157	2.5583	2.5583	4.3714
H14	2.7290	1.0999	2.7290	3.2942	2.1481	2.1481	4.0017	1.9786	4.0017	4.4401	2.7596	2.7596	2.4766		2.4766	3.9272	3.0479	3.0479	4.5157	2.7976	4.5157	4.3714	2.5583	2.5583
H15	2.7290	2.7290	1.0999	2.1481	3.2942	2.1481	4.0017	4.0017	1.9786	2.7596	4.4401	2.7596	2.4766	2.4766		3.0479	3.9272	3.0479	4.5157	4.5157	2.7976	2.5583	4.3714	2.5583
H16	2.1481	3.2942	2.1481	1.0999	2.7290	2.7290	2.7596	4.4401	2.7596	1.9786	4.0017	4.0017	3.0479	3.9272	3.0479		2.4766	2.4766	2.5583	4.3714	2.5583	2.7976	4.5157	4.5157
H17	2.1481	2.1481	3.2942	2.7290	1.0999	2.7290	2.7596	2.7596	4.4401	4.0017	1.9786	4.0017	3.0479	3.0479	3.9272	2.4766		2.4766	2.5583	2.5583	4.3714	4.5157	2.7976	4.5157
H18	3.2942	2.1481	2.1481	2.7290	2.7290	1.0999	4.4401	2.7596	2.7596	4.0017	4.0017	1.9786	3.9272	3.0479	3.0479	2.4766	2.4766		4.3714	2.5583	2.5583	4.5157	4.5157	2.7976
H19	1.9414	4.0678	4.0678	2.6510	2.6510	4.4503	0.9606	5.0702	5.0702	3.0716	3.0716	5.8497	2.7976	4.5157	4.5157	2.5583	2.5583	4.3714		5.0734	5.0734	3.5651	3.5651	6.2007
H20	4.0678	1.9414	4.0678	4.4503	2.6510	2.6510	5.0702	0.9606	5.0702	5.8497	3.0716	3.0716	4.5157	2.7976	4.5157	4.3714	2.5583	2.5583	5.0734		5.0734	6.2007	3.5651	3.5651
H21	4.0678	4.0678	1.9414	2.6510	4.4503	2.6510	5.0702	5.0702	0.9606	3.0716	5.8497	3.0716	4.5157	4.5157	2.7976	2.5583	4.3714	2.5583	5.0734	5.0734		3.5651	6.2007	3.5651
H22	2.6510	4.4503	2.6510	1.9414	4.0678	4.0678	3.0716	5.8497	3.0716	0.9606	5.0702	5.0702	2.5583	4.3714	2.5583	2.7976	4.5157	4.5157	3.5651	6.2007	3.5651		5.0734	5.0734
H23	2.6510	2.6510	4.4503	4.0678	1.9414	4.0678	3.0716	3.0716	5.8497	5.0702	0.9606	5.0702	2.5583	2.5583	4.3714	4.5157	2.7976	4.5157	3.5651	3.5651	6.2007	5.0734		5.0734
H24	4.4503	2.6510	2.6510	4.0678	4.0678	1.9414	5.8497	3.0716	3.0716	5.0702	5.0702	0.9606	4.3714	2.5583	2.5583	4.5157	4.5157	2.7976	6.2007	3.5651	3.5651	5.0734	5.0734

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.222	C1	C4	O10	113.046
C1	C4	H16	108.074	C1	C5	C2	110.222
C1	C5	O11	113.046	C1	C5	H17	108.075
C1	O7	H19	109.197	C2	C5	O11	113.046
C2	C5	H17	108.074	C2	C6	C3	110.222
C2	C6	O12	113.046	C2	C6	H18	108.074
C2	O8	H20	109.197	C3	C4	O10	113.046
C3	C4	H16	108.074	C3	C6	O12	113.046
C3	C6	H18	108.075	C3	O9	H21	109.197
C4	C1	C5	110.222	C4	C1	O7	113.046
C4	C1	H13	108.074	C4	C3	C6	110.222
C4	C3	O9	113.046	C4	C3	H15	108.074
C4	O10	H22	109.197	C5	C1	O7	113.046
C5	C1	H13	108.075	C5	C2	C6	110.222
C5	C2	O8	113.046	C5	C2	H14	108.074
C5	O11	H23	109.197	C6	C2	O8	113.046
C6	C2	H14	108.074	C6	C3	O9	113.046
C6	C3	H15	108.075	C6	O12	H24	109.197
O7	C1	H13	103.963	O8	C2	H14	103.963
O9	C3	H15	103.963	O10	C4	H16	103.963
O11	C5	H17	103.963	O12	C6	H18	103.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.046
2	C	-0.046
3	C	-0.046
4	C	-0.046
5	C	-0.046
6	C	-0.046
7	O	-0.533
8	O	-0.533
9	O	-0.533
10	O	-0.533
11	O	-0.533
12	O	-0.533
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.192
18	H	0.192
19	H	0.387
20	H	0.387
21	H	0.387
22	H	0.387
23	H	0.387
24	H	0.387

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	-84.318	0.000	0.000
y	0.000	-84.318	0.000
z	0.000	0.000	-55.880

Traceless
	x	y	z
x	-14.219	0.000	0.000
y	0.000	-14.219	0.000
z	0.000	0.000	28.438

Polar
3z²-r²	56.876
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	12.556	0.000	0.000
y	0.000	12.556	0.000
z	0.000	0.000	11.631

<r²> (average value of r²) Å²

<r²>	587.871
(<r²>)^1/2	24.246

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)