CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-686.927757
Energy at 298.15K
HF Energy	-686.134844
Nuclear repulsion energy	828.336872

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3821	3666	0.00
2	A_1g	3010	2888	0.00
3	A_1g	1440	1382	0.00
4	A_1g	1346	1291	0.00
5	A_1g	1180	1132	0.00
6	A_1g	1015	974	0.00
7	A_1g	445	427	0.00
8	A_1g	116	111	0.00
9	A_1u	1341	1286	0.00
10	A_1u	1035	993	0.00
11	A_1u	317	304	0.00
12	A_1u	119i	114i	0.00
13	A_2g	1190	1141	0.00
14	A_2g	642	616	0.00
15	A_2g	83i	79i	0.00
16	A_2u	3819	3664	105.22
17	A_2u	3043	2919	159.68
18	A_2u	1447	1388	16.75
19	A_2u	1276	1224	0.13
20	A_2u	1128	1082	27.76
21	A_2u	575	552	0.11
22	A_2u	234	225	22.34
23	E_g	3819	3664	0.00
23	E_g	3819	3664	0.00
24	E_g	3018	2895	0.00
24	E_g	3018	2895	0.00
25	E_g	1429	1371	0.00
25	E_g	1429	1371	0.00
26	E_g	1392	1335	0.00
26	E_g	1392	1335	0.00
27	E_g	1209	1160	0.00
27	E_g	1209	1160	0.00
28	E_g	1146	1100	0.00
28	E_g	1146	1100	0.00
29	E_g	1014	973	0.00
29	E_g	1014	973	0.00
30	E_g	409	392	0.00
30	E_g	409	392	0.00
31	E_g	380	365	0.00
31	E_g	380	365	0.00
32	E_g	286	274	0.00
32	E_g	286	274	0.00
33	E_g	59i	56i	0.00
33	E_g	60i	57i	0.00
34	E_u	3819	3664	34.48
34	E_u	3819	3664	34.44
35	E_u	3004	2882	2.51
35	E_u	3004	2882	2.52
36	E_u	1426	1368	104.74
36	E_u	1426	1368	104.79
37	E_u	1373	1317	45.26
37	E_u	1373	1317	45.29
38	E_u	1205	1156	134.32
38	E_u	1205	1156	134.25
39	E_u	1146	1099	54.65
39	E_u	1146	1099	54.62
40	E_u	992	952	260.07
40	E_u	992	952	260.01
41	E_u	631	605	4.57
41	E_u	631	605	4.58
42	E_u	309	297	53.62
42	E_u	309	297	53.44
43	E_u	124	119	267.48
43	E_u	123	118	267.28
44	E_u	65	62	26.82
44	E_u	65	62	26.34

Unscaled Zero Point Vibrational Energy (zpe) 42243.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40528.8 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 B2PLYP/cc-pVTZ

A	B	C
0.03278	0.03278	0.01714

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.242
C2	0.000	-1.457	0.242
C3	1.261	0.728	0.242
C4	0.000	1.457	-0.242
C5	-1.261	-0.728	-0.242
C6	1.261	-0.728	-0.242
O7	-2.448	1.413	-0.097
O8	0.000	-2.826	-0.097
O9	2.448	1.413	-0.097
O10	0.000	2.826	0.097
O11	-2.448	-1.413	0.097
O12	2.448	-1.413	0.097
H13	-1.256	0.725	1.338
H14	0.000	-1.450	1.338
H15	1.256	0.725	1.338
H16	0.000	1.450	-1.338
H17	-1.256	-0.725	-1.338
H18	1.256	-0.725	-1.338
H19	-2.521	1.455	-1.055
H20	0.000	-2.911	-1.055
H21	2.521	1.455	-1.055
H22	0.000	2.911	1.055
H23	-2.521	-1.455	1.055
H24	2.521	-1.455	1.055

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		2.5229	2.5229	1.5349	1.5349	2.9531	1.4108	3.7869	3.7869	2.4523	2.4523	4.2853	1.0963	2.7457	2.7457	2.1469	2.1469	3.3085	1.9484	4.0639	4.0639	2.6486	2.6486	4.4423
C2	2.5229		2.5229	2.9531	1.5349	1.5349	3.7869	1.4108	3.7869	4.2853	2.4523	2.4523	2.7457	1.0963	2.7457	3.3085	2.1469	2.1469	4.0639	1.9484	4.0639	4.4423	2.6486	2.6486
C3	2.5229	2.5229		1.5349	2.9531	1.5349	3.7869	3.7869	1.4108	2.4523	4.2853	2.4523	2.7457	2.7457	1.0963	2.1469	3.3085	2.1469	4.0639	4.0639	1.9484	2.6486	4.4423	2.6486
C4	1.5349	2.9531	1.5349		2.5229	2.5229	2.4523	4.2853	2.4523	1.4108	3.7869	3.7869	2.1469	3.3085	2.1469	1.0963	2.7457	2.7457	2.6486	4.4423	2.6486	1.9484	4.0639	4.0639
C5	1.5349	1.5349	2.9531	2.5229		2.5229	2.4523	2.4523	4.2853	3.7869	1.4108	3.7869	2.1469	2.1469	3.3085	2.7457	1.0963	2.7457	2.6486	2.6486	4.4423	4.0639	1.9484	4.0639
C6	2.9531	1.5349	1.5349	2.5229	2.5229		4.2853	2.4523	2.4523	3.7869	3.7869	1.4108	3.3085	2.1469	2.1469	2.7457	2.7457	1.0963	4.4423	2.6486	2.6486	4.0639	4.0639	1.9484
O7	1.4108	3.7869	3.7869	2.4523	2.4523	4.2853		4.8952	4.8952	2.8328	2.8328	5.6558	1.9879	4.0309	4.0309	2.7447	2.7447	4.4530	0.9622	5.0601	5.0601	3.0918	3.0918	5.8513
O8	3.7869	1.4108	3.7869	4.2853	2.4523	2.4523	4.8952		4.8952	5.6558	2.8328	2.8328	4.0309	1.9879	4.0309	4.4530	2.7447	2.7447	5.0601	0.9622	5.0601	5.8513	3.0918	3.0918
O9	3.7869	3.7869	1.4108	2.4523	4.2853	2.4523	4.8952	4.8952		2.8328	5.6558	2.8328	4.0309	4.0309	1.9879	2.7447	4.4530	2.7447	5.0601	5.0601	0.9622	3.0918	5.8513	3.0918
O10	2.4523	4.2853	2.4523	1.4108	3.7869	3.7869	2.8328	5.6558	2.8328		4.8952	4.8952	2.7447	4.4530	2.7447	1.9879	4.0309	4.0309	3.0918	5.8513	3.0918	0.9622	5.0601	5.0601
O11	2.4523	2.4523	4.2853	3.7869	1.4108	3.7869	2.8328	2.8328	5.6558	4.8952		4.8952	2.7447	2.7447	4.4530	4.0309	1.9879	4.0309	3.0918	3.0918	5.8513	5.0601	0.9622	5.0601
O12	4.2853	2.4523	2.4523	3.7869	3.7869	1.4108	5.6558	2.8328	2.8328	4.8952	4.8952		4.4530	2.7447	2.7447	4.0309	4.0309	1.9879	5.8513	3.0918	3.0918	5.0601	5.0601	0.9622
H13	1.0963	2.7457	2.7457	2.1469	2.1469	3.3085	1.9879	4.0309	4.0309	2.7447	2.7447	4.4530		2.5118	2.5118	3.0440	3.0440	3.9465	2.8036	4.5303	4.5303	2.5365	2.5365	4.3700
H14	2.7457	1.0963	2.7457	3.3085	2.1469	2.1469	4.0309	1.9879	4.0309	4.4530	2.7447	2.7447	2.5118		2.5118	3.9465	3.0440	3.0440	4.5303	2.8036	4.5303	4.3700	2.5365	2.5365
H15	2.7457	2.7457	1.0963	2.1469	3.3085	2.1469	4.0309	4.0309	1.9879	2.7447	4.4530	2.7447	2.5118	2.5118		3.0440	3.9465	3.0440	4.5303	4.5303	2.8036	2.5365	4.3700	2.5365
H16	2.1469	3.3085	2.1469	1.0963	2.7457	2.7457	2.7447	4.4530	2.7447	1.9879	4.0309	4.0309	3.0440	3.9465	3.0440		2.5118	2.5118	2.5365	4.3700	2.5365	2.8036	4.5303	4.5303
H17	2.1469	2.1469	3.3085	2.7457	1.0963	2.7457	2.7447	2.7447	4.4530	4.0309	1.9879	4.0309	3.0440	3.0440	3.9465	2.5118		2.5118	2.5365	2.5365	4.3700	4.5303	2.8036	4.5303
H18	3.3085	2.1469	2.1469	2.7457	2.7457	1.0963	4.4530	2.7447	2.7447	4.0309	4.0309	1.9879	3.9465	3.0440	3.0440	2.5118	2.5118		4.3700	2.5365	2.5365	4.5303	4.5303	2.8036
H19	1.9484	4.0639	4.0639	2.6486	2.6486	4.4423	0.9622	5.0601	5.0601	3.0918	3.0918	5.8513	2.8036	4.5303	4.5303	2.5365	2.5365	4.3700		5.0413	5.0413	3.5951	3.5951	6.1919
H20	4.0639	1.9484	4.0639	4.4423	2.6486	2.6486	5.0601	0.9622	5.0601	5.8513	3.0918	3.0918	4.5303	2.8036	4.5303	4.3700	2.5365	2.5365	5.0413		5.0413	6.1919	3.5951	3.5951
H21	4.0639	4.0639	1.9484	2.6486	4.4423	2.6486	5.0601	5.0601	0.9622	3.0918	5.8513	3.0918	4.5303	4.5303	2.8036	2.5365	4.3700	2.5365	5.0413	5.0413		3.5951	6.1919	3.5951
H22	2.6486	4.4423	2.6486	1.9484	4.0639	4.0639	3.0918	5.8513	3.0918	0.9622	5.0601	5.0601	2.5365	4.3700	2.5365	2.8036	4.5303	4.5303	3.5951	6.1919	3.5951		5.0413	5.0413
H23	2.6486	2.6486	4.4423	4.0639	1.9484	4.0639	3.0918	3.0918	5.8513	5.0601	0.9622	5.0601	2.5365	2.5365	4.3700	4.5303	2.8036	4.5303	3.5951	3.5951	6.1919	5.0413		5.0413
H24	4.4423	2.6486	2.6486	4.0639	4.0639	1.9484	5.8513	3.0918	3.0918	5.0601	5.0601	0.9622	4.3700	2.5365	2.5365	4.5303	4.5303	2.8036	6.1919	3.5951	3.5951	5.0413	5.0413

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.545	C1	C4	O10	112.645
C1	C4	H16	108.207	C1	C5	C2	110.545
C1	C5	O11	112.645	C1	C5	H17	108.207
C1	O7	H19	108.913	C2	C5	O11	112.645
C2	C5	H17	108.207	C2	C6	C3	110.545
C2	C6	O12	112.645	C2	C6	H18	108.207
C2	O8	H20	108.913	C3	C4	O10	112.645
C3	C4	H16	108.207	C3	C6	O12	112.645
C3	C6	H18	108.207	C3	O9	H21	108.913
C4	C1	C5	110.545	C4	C1	O7	112.645
C4	C1	H13	108.207	C4	C3	C6	110.545
C4	C3	O9	112.645	C4	C3	H15	108.207
C4	O10	H22	108.913	C5	C1	O7	112.645
C5	C1	H13	108.207	C5	C2	C6	110.545
C5	C2	O8	112.645	C5	C2	H14	108.207
C5	O11	H23	108.913	C6	C2	O8	112.645
C6	C2	H14	108.207	C6	C3	O9	112.645
C6	C3	H15	108.207	C6	O12	H24	108.913
O7	C1	H13	104.217	O8	C2	H14	104.217
O9	C3	H15	104.217	O10	C4	H16	104.217
O11	C5	H17	104.217	O12	C6	H18	104.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.014
2	C	0.014
3	C	0.014
4	C	0.014
5	C	0.014
6	C	0.014
7	O	-0.320
8	O	-0.320
9	O	-0.320
10	O	-0.320
11	O	-0.320
12	O	-0.320
13	H	0.107
14	H	0.107
15	H	0.107
16	H	0.107
17	H	0.107
18	H	0.107
19	H	0.200
20	H	0.200
21	H	0.200
22	H	0.200
23	H	0.200
24	H	0.200

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	-84.981	0.000	0.000
y	0.000	-84.981	0.000
z	0.000	0.000	-56.523

Traceless
	x	y	z
x	-14.229	0.000	0.000
y	0.000	-14.229	0.000
z	0.000	0.000	28.458

Polar
3z²-r²	56.915
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	13.853	0.000	0.000
y	0.000	13.854	-0.000
z	0.000	-0.000	12.275

<r²> (average value of r²) Å²

<r²>	590.369
(<r²>)^1/2	24.298

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)