CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-687.043277
Energy at 298.15K
HF Energy	-687.043277
Nuclear repulsion energy	823.596520

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3666	0.00
2	A	3721	3664	29.87
3	A	3721	3664	29.89
4	A	3721	3664	63.59
5	A	3721	3664	0.00
6	A	3721	3664	0.00
7	A	2971	2926	173.75
8	A	2946	2901	0.00
9	A	2946	2901	0.00
10	A	2939	2894	0.00
11	A	2932	2887	2.61
12	A	2932	2887	2.58
13	A	1414	1392	14.13
14	A	1402	1381	0.00
15	A	1393	1372	0.00
16	A	1393	1372	0.00
17	A	1386	1364	101.32
18	A	1386	1364	101.34
19	A	1341	1321	0.00
20	A	1341	1321	0.00
21	A	1334	1314	31.88
22	A	1334	1314	31.84
23	A	1308	1288	0.00
24	A	1290	1270	0.00
25	A	1236	1217	0.36
26	A	1178	1160	0.00
27	A	1178	1160	0.00
28	A	1168	1151	96.64
29	A	1168	1151	96.81
30	A	1153	1135	0.00
31	A	1119	1101	0.00
32	A	1087	1070	102.04
33	A	1087	1070	102.02
34	A	1085	1068	0.00
35	A	1085	1068	0.00
36	A	1081	1065	24.14
37	A	980	965	0.00
38	A	965	951	0.00
39	A	965	951	0.00
40	A	964	950	0.00
41	A	950	936	251.88
42	A	950	936	251.79
43	A	624	615	0.00
44	A	615	606	5.40
45	A	615	606	5.41
46	A	556	547	0.05
47	A	429	422	0.00
48	A	398	392	0.00
49	A	398	392	0.00
50	A	366	360	0.00
51	A	366	360	0.00
52	A	315	310	0.00
53	A	302	297	48.11
54	A	302	297	47.99
55	A	283	279	0.00
56	A	283	279	0.00
57	A	228	224	21.52
58	A	108	107	0.00
59	A	92	91	223.69
60	A	92	91	223.66
61	A	51	50	53.69
62	A	51	50	53.91
63	A	93i	92i	0.00
64	A	93i	92i	0.00
65	A	113i	112i	0.00
66	A	139i	137i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40875.3 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 40249.9 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 B97D3/aug-cc-pVTZ

A	B	C
0.03240	0.03240	0.01693

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	0.732	0.246
C2	0.000	-1.464	0.246
C3	1.268	0.732	0.246
C4	0.000	1.464	-0.246
C5	-1.268	-0.732	-0.246
C6	1.268	-0.732	-0.246
O7	-2.463	1.422	-0.082
O8	0.000	-2.844	-0.082
O9	2.463	1.422	-0.082
O10	0.000	2.844	0.082
O11	-2.463	-1.422	0.082
O12	2.463	-1.422	0.082
H13	-1.256	0.725	1.347
H14	0.000	-1.451	1.347
H15	1.256	0.725	1.347
H16	0.000	1.451	-1.347
H17	-1.256	-0.725	-1.347
H18	1.256	-0.725	-1.347
H19	-2.542	1.468	-1.044
H20	0.000	-2.935	-1.044
H21	2.542	1.468	-1.044
H22	0.000	2.935	1.044
H23	-2.542	-1.468	1.044
H24	2.542	-1.468	1.044

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		2.5364	2.5364	1.5446	1.5446	2.9697	1.4182	3.8087	3.8087	2.4689	2.4689	4.3117	1.1012	2.7543	2.7543	2.1587	2.1587	3.3216	1.9564	4.0894	4.0894	2.6646	2.6646	4.4717
C2	2.5364		2.5364	2.9697	1.5446	1.5446	3.8087	1.4182	3.8087	4.3117	2.4689	2.4689	2.7543	1.1012	2.7543	3.3216	2.1587	2.1587	4.0894	1.9564	4.0894	4.4717	2.6646	2.6646
C3	2.5364	2.5364		1.5446	2.9697	1.5446	3.8087	3.8087	1.4182	2.4689	4.3117	2.4689	2.7543	2.7543	1.1012	2.1587	3.3216	2.1587	4.0894	4.0894	1.9564	2.6646	4.4717	2.6646
C4	1.5446	2.9697	1.5446		2.5364	2.5364	2.4689	4.3117	2.4689	1.4182	3.8087	3.8087	2.1587	3.3216	2.1587	1.1012	2.7543	2.7543	2.6646	4.4717	2.6646	1.9564	4.0894	4.0894
C5	1.5446	1.5446	2.9697	2.5364		2.5364	2.4689	2.4689	4.3117	3.8087	1.4182	3.8087	2.1587	2.1587	3.3216	2.7543	1.1012	2.7543	2.6646	2.6646	4.4717	4.0894	1.9564	4.0894
C6	2.9697	1.5446	1.5446	2.5364	2.5364		4.3117	2.4689	2.4689	3.8087	3.8087	1.4182	3.3216	2.1587	2.1587	2.7543	2.7543	1.1012	4.4717	2.6646	2.6646	4.0894	4.0894	1.9564
O7	1.4182	3.8087	3.8087	2.4689	2.4689	4.3117		4.9263	4.9263	2.8490	2.8490	5.6908	1.9958	4.0450	4.0450	2.7690	2.7690	4.4772	0.9665	5.0971	5.0971	3.1026	3.1026	5.8883
O8	3.8087	1.4182	3.8087	4.3117	2.4689	2.4689	4.9263		4.9263	5.6908	2.8490	2.8490	4.0450	1.9958	4.0450	4.4772	2.7690	2.7690	5.0971	0.9665	5.0971	5.8883	3.1026	3.1026
O9	3.8087	3.8087	1.4182	2.4689	4.3117	2.4689	4.9263	4.9263		2.8490	5.6908	2.8490	4.0450	4.0450	1.9958	2.7690	4.4772	2.7690	5.0971	5.0971	0.9665	3.1026	5.8883	3.1026
O10	2.4689	4.3117	2.4689	1.4182	3.8087	3.8087	2.8490	5.6908	2.8490		4.9263	4.9263	2.7690	4.4772	2.7690	1.9958	4.0450	4.0450	3.1026	5.8883	3.1026	0.9665	5.0971	5.0971
O11	2.4689	2.4689	4.3117	3.8087	1.4182	3.8087	2.8490	2.8490	5.6908	4.9263		4.9263	2.7690	2.7690	4.4772	4.0450	1.9958	4.0450	3.1026	3.1026	5.8883	5.0971	0.9665	5.0971
O12	4.3117	2.4689	2.4689	3.8087	3.8087	1.4182	5.6908	2.8490	2.8490	4.9263	4.9263		4.4772	2.7690	2.7690	4.0450	4.0450	1.9958	5.8883	3.1026	3.1026	5.0971	5.0971	0.9665
H13	1.1012	2.7543	2.7543	2.1587	2.1587	3.3216	1.9958	4.0450	4.0450	2.7690	2.7690	4.4772		2.5127	2.5127	3.0592	3.0592	3.9589	2.8144	4.5493	4.5493	2.5601	2.5601	4.3965
H14	2.7543	1.1012	2.7543	3.3216	2.1587	2.1587	4.0450	1.9958	4.0450	4.4772	2.7690	2.7690	2.5127		2.5127	3.9589	3.0592	3.0592	4.5493	2.8144	4.5493	4.3965	2.5601	2.5601
H15	2.7543	2.7543	1.1012	2.1587	3.3216	2.1587	4.0450	4.0450	1.9958	2.7690	4.4772	2.7690	2.5127	2.5127		3.0592	3.9589	3.0592	4.5493	4.5493	2.8144	2.5601	4.3965	2.5601
H16	2.1587	3.3216	2.1587	1.1012	2.7543	2.7543	2.7690	4.4772	2.7690	1.9958	4.0450	4.0450	3.0592	3.9589	3.0592		2.5127	2.5127	2.5601	4.3965	2.5601	2.8144	4.5493	4.5493
H17	2.1587	2.1587	3.3216	2.7543	1.1012	2.7543	2.7690	2.7690	4.4772	4.0450	1.9958	4.0450	3.0592	3.0592	3.9589	2.5127		2.5127	2.5601	2.5601	4.3965	4.5493	2.8144	4.5493
H18	3.3216	2.1587	2.1587	2.7543	2.7543	1.1012	4.4772	2.7690	2.7690	4.0450	4.0450	1.9958	3.9589	3.0592	3.0592	2.5127	2.5127		4.3965	2.5601	2.5601	4.5493	4.5493	2.8144
H19	1.9564	4.0894	4.0894	2.6646	2.6646	4.4717	0.9665	5.0971	5.0971	3.1026	3.1026	5.8883	2.8144	4.5493	4.5493	2.5601	2.5601	4.3965		5.0842	5.0842	3.6026	3.6026	6.2312
H20	4.0894	1.9564	4.0894	4.4717	2.6646	2.6646	5.0971	0.9665	5.0971	5.8883	3.1026	3.1026	4.5493	2.8144	4.5493	4.3965	2.5601	2.5601	5.0842		5.0842	6.2312	3.6026	3.6026
H21	4.0894	4.0894	1.9564	2.6646	4.4717	2.6646	5.0971	5.0971	0.9665	3.1026	5.8883	3.1026	4.5493	4.5493	2.8144	2.5601	4.3965	2.5601	5.0842	5.0842		3.6026	6.2312	3.6026
H22	2.6646	4.4717	2.6646	1.9564	4.0894	4.0894	3.1026	5.8883	3.1026	0.9665	5.0971	5.0971	2.5601	4.3965	2.5601	2.8144	4.5493	4.5493	3.6026	6.2312	3.6026		5.0842	5.0842
H23	2.6646	2.6646	4.4717	4.0894	1.9564	4.0894	3.1026	3.1026	5.8883	5.0971	0.9665	5.0971	2.5601	2.5601	4.3965	4.5493	2.8144	4.5493	3.6026	3.6026	6.2312	5.0842		5.0842
H24	4.4717	2.6646	2.6646	4.0894	4.0894	1.9564	5.8883	3.1026	3.1026	5.0971	5.0971	0.9665	4.3965	2.5601	2.5601	4.5493	4.5493	2.8144	6.2312	3.6026	3.6026	5.0842	5.0842

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.388	C1	C4	O10	112.817
C1	C4	H16	108.180	C1	C5	C2	110.388
C1	C5	O11	112.817	C1	C5	H17	108.180
C1	O7	H19	108.769	C2	C5	O11	112.817
C2	C5	H17	108.180	C2	C6	C3	110.388
C2	C6	O12	112.817	C2	C6	H18	108.180
C2	O8	H20	108.769	C3	C4	O10	112.817
C3	C4	H16	108.180	C3	C6	O12	112.817
C3	C6	H18	108.180	C3	O9	H21	108.769
C4	C1	C5	110.388	C4	C1	O7	112.817
C4	C1	H13	108.180	C4	C3	C6	110.388
C4	C3	O9	112.817	C4	C3	H15	108.180
C4	O10	H22	108.769	C5	C1	O7	112.817
C5	C1	H13	108.180	C5	C2	C6	110.388
C5	C2	O8	112.817	C5	C2	H14	108.180
C5	O11	H23	108.769	C6	C2	O8	112.817
C6	C2	H14	108.180	C6	C3	O9	112.817
C6	C3	H15	108.180	C6	O12	H24	108.769
O7	C1	H13	104.070	O8	C2	H14	104.070
O9	C3	H15	104.070	O10	C4	H16	104.070
O11	C5	H17	104.070	O12	C6	H18	104.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.483
2	C	0.483
3	C	0.483
4	C	0.483
5	C	0.483
6	C	0.483
7	O	-0.782
8	O	-0.782
9	O	-0.782
10	O	-0.782
11	O	-0.782
12	O	-0.782
13	H	0.235
14	H	0.235
15	H	0.235
16	H	0.235
17	H	0.235
18	H	0.235
19	H	0.064
20	H	0.064
21	H	0.064
22	H	0.064
23	H	0.064
24	H	0.064

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	-85.869	0.000	0.000
y	0.000	-85.869	0.000
z	0.000	0.000	-57.182

Traceless
	x	y	z
x	-14.344	0.000	0.000
y	0.000	-14.344	0.000
z	0.000	0.000	28.688

Polar
3z²-r²	57.375
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	16.434	0.000	0.000
y	0.000	16.435	-0.000
z	0.000	-0.000	13.480

<r²> (average value of r²) Å²

<r²>	597.407
(<r²>)^1/2	24.442

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)