CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-687.189628
Energy at 298.15K	-687.205358
HF Energy	-687.189628
Nuclear repulsion energy	825.113325

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3760	3647	0.00
2	A_1g	2982	2892	0.00
3	A_1g	1439	1395	0.00
4	A_1g	1342	1302	0.00
5	A_1g	1186	1150	0.00
6	A_1g	1010	980	0.00
7	A_1g	444	430	0.00
8	A_1g	122	119	0.00
9	A_1u	1325	1286	0.00
10	A_1u	1025	994	0.00
11	A_1u	320	311	0.00
12	A_1u	129	125	0.00
13	A_2g	1166	1131	0.00
14	A_2g	642	623	0.00
15	A_2g	163	158	0.00
16	A_2u	3758	3645	86.70
17	A_2u	3010	2920	198.01
18	A_2u	1440	1397	25.09
19	A_2u	1278	1240	0.74
20	A_2u	1136	1102	26.45
21	A_2u	574	557	0.31
22	A_2u	237	230	19.58
23	E_g	3758	3645	0.00
23	E_g	3758	3645	0.00
24	E_g	2985	2895	0.00
24	E_g	2985	2895	0.00
25	E_g	1423	1381	0.00
25	E_g	1423	1381	0.00
26	E_g	1377	1336	0.00
26	E_g	1377	1336	0.00
27	E_g	1208	1171	0.00
27	E_g	1208	1171	0.00
28	E_g	1145	1110	0.00
28	E_g	1145	1110	0.00
29	E_g	1014	984	0.00
29	E_g	1014	984	0.00
30	E_g	418	405	0.00
30	E_g	418	405	0.00
31	E_g	379	368	0.00
31	E_g	379	368	0.00
32	E_g	297	288	0.00
32	E_g	297	288	0.00
33	E_g	143	139	0.00
33	E_g	143	139	0.00
34	E_u	3758	3646	18.66
34	E_u	3758	3646	18.65
35	E_u	2973	2883	0.84
35	E_u	2973	2883	0.84
36	E_u	1421	1379	137.47
36	E_u	1421	1379	137.46
37	E_u	1361	1320	43.68
37	E_u	1361	1320	43.68
38	E_u	1197	1161	124.96
38	E_u	1197	1161	124.97
39	E_u	1145	1111	67.91
39	E_u	1145	1111	67.89
40	E_u	990	961	237.90
40	E_u	990	961	237.88
41	E_u	636	617	7.35
41	E_u	636	617	7.35
42	E_u	314	305	107.63
42	E_u	314	305	107.63
43	E_u	210	203	227.04
43	E_u	210	203	227.05
44	E_u	75	73	5.26
44	E_u	75	73	5.26

Unscaled Zero Point Vibrational Energy (zpe) 42470.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 41195.9 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.03252	0.03252	0.01700

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	0.732	0.242
C2	0.000	-1.465	0.242
C3	1.268	0.732	0.242
C4	0.000	1.465	-0.242
C5	-1.268	-0.732	-0.242
C6	1.268	-0.732	-0.242
O7	-2.457	1.419	-0.085
O8	0.000	-2.838	-0.085
O9	2.457	1.419	-0.085
O10	0.000	2.838	0.085
O11	-2.457	-1.419	0.085
O12	2.457	-1.419	0.085
H13	-1.258	0.726	1.351
H14	0.000	-1.452	1.351
H15	1.258	0.726	1.351
H16	0.000	1.452	-1.351
H17	-1.258	-0.726	-1.351
H18	1.258	-0.726	-1.351
H19	-2.526	1.458	-1.051
H20	0.000	-2.917	-1.051
H21	2.526	1.458	-1.051
H22	0.000	2.917	1.051
H23	-2.526	-1.458	1.051
H24	2.526	-1.458	1.051

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		2.5367	2.5367	1.5426	1.5426	2.9690	1.4114	3.8025	3.8025	2.4628	2.4628	4.3050	1.1086	2.7587	2.7587	2.1599	2.1599	3.3236	1.9447	4.0741	4.0741	2.6525	2.6525	4.4556
C2	2.5367		2.5367	2.9690	1.5426	1.5426	3.8025	1.4114	3.8025	4.3050	2.4628	2.4628	2.7587	1.1086	2.7587	3.3236	2.1599	2.1599	4.0741	1.9447	4.0741	4.4556	2.6525	2.6525
C3	2.5367	2.5367		1.5426	2.9690	1.5426	3.8025	3.8025	1.4114	2.4628	4.3050	2.4628	2.7587	2.7587	1.1086	2.1599	3.3236	2.1599	4.0741	4.0741	1.9447	2.6525	4.4556	2.6525
C4	1.5426	2.9690	1.5426		2.5367	2.5367	2.4628	4.3050	2.4628	1.4114	3.8025	3.8025	2.1599	3.3236	2.1599	1.1086	2.7587	2.7587	2.6525	4.4556	2.6525	1.9447	4.0741	4.0741
C5	1.5426	1.5426	2.9690	2.5367		2.5367	2.4628	2.4628	4.3050	3.8025	1.4114	3.8025	2.1599	2.1599	3.3236	2.7587	1.1086	2.7587	2.6525	2.6525	4.4556	4.0741	1.9447	4.0741
C6	2.9690	1.5426	1.5426	2.5367	2.5367		4.3050	2.4628	2.4628	3.8025	3.8025	1.4114	3.3236	2.1599	2.1599	2.7587	2.7587	1.1086	4.4556	2.6525	2.6525	4.0741	4.0741	1.9447
O7	1.4114	3.8025	3.8025	2.4628	2.4628	4.3050		4.9147	4.9147	2.8426	2.8426	5.6776	1.9950	4.0427	4.0427	2.7645	2.7645	4.4728	0.9694	5.0765	5.0765	3.0941	3.0941	5.8655
O8	3.8025	1.4114	3.8025	4.3050	2.4628	2.4628	4.9147		4.9147	5.6776	2.8426	2.8426	4.0427	1.9950	4.0427	4.4728	2.7645	2.7645	5.0765	0.9694	5.0765	5.8655	3.0941	3.0941
O9	3.8025	3.8025	1.4114	2.4628	4.3050	2.4628	4.9147	4.9147		2.8426	5.6776	2.8426	4.0427	4.0427	1.9950	2.7645	4.4728	2.7645	5.0765	5.0765	0.9694	3.0941	5.8655	3.0941
O10	2.4628	4.3050	2.4628	1.4114	3.8025	3.8025	2.8426	5.6776	2.8426		4.9147	4.9147	2.7645	4.4728	2.7645	1.9950	4.0427	4.0427	3.0941	5.8655	3.0941	0.9694	5.0765	5.0765
O11	2.4628	2.4628	4.3050	3.8025	1.4114	3.8025	2.8426	2.8426	5.6776	4.9147		4.9147	2.7645	2.7645	4.4728	4.0427	1.9950	4.0427	3.0941	3.0941	5.8655	5.0765	0.9694	5.0765
O12	4.3050	2.4628	2.4628	3.8025	3.8025	1.4114	5.6776	2.8426	2.8426	4.9147	4.9147		4.4728	2.7645	2.7645	4.0427	4.0427	1.9950	5.8655	3.0941	3.0941	5.0765	5.0765	0.9694
H13	1.1086	2.7587	2.7587	2.1599	2.1599	3.3236	1.9950	4.0427	4.0427	2.7645	2.7645	4.4728		2.5156	2.5156	3.0673	3.0673	3.9669	2.8132	4.5413	4.5413	2.5439	2.5439	4.3796
H14	2.7587	1.1086	2.7587	3.3236	2.1599	2.1599	4.0427	1.9950	4.0427	4.4728	2.7645	2.7645	2.5156		2.5156	3.9669	3.0673	3.0673	4.5413	2.8132	4.5413	4.3796	2.5439	2.5439
H15	2.7587	2.7587	1.1086	2.1599	3.3236	2.1599	4.0427	4.0427	1.9950	2.7645	4.4728	2.7645	2.5156	2.5156		3.0673	3.9669	3.0673	4.5413	4.5413	2.8132	2.5439	4.3796	2.5439
H16	2.1599	3.3236	2.1599	1.1086	2.7587	2.7587	2.7645	4.4728	2.7645	1.9950	4.0427	4.0427	3.0673	3.9669	3.0673		2.5156	2.5156	2.5439	4.3796	2.5439	2.8132	4.5413	4.5413
H17	2.1599	2.1599	3.3236	2.7587	1.1086	2.7587	2.7645	2.7645	4.4728	4.0427	1.9950	4.0427	3.0673	3.0673	3.9669	2.5156		2.5156	2.5439	2.5439	4.3796	4.5413	2.8132	4.5413
H18	3.3236	2.1599	2.1599	2.7587	2.7587	1.1086	4.4728	2.7645	2.7645	4.0427	4.0427	1.9950	3.9669	3.0673	3.0673	2.5156	2.5156		4.3796	2.5439	2.5439	4.5413	4.5413	2.8132
H19	1.9447	4.0741	4.0741	2.6525	2.6525	4.4556	0.9694	5.0765	5.0765	3.0941	3.0941	5.8655	2.8132	4.5413	4.5413	2.5439	2.5439	4.3796		5.0523	5.0523	3.5955	3.5955	6.2011
H20	4.0741	1.9447	4.0741	4.4556	2.6525	2.6525	5.0765	0.9694	5.0765	5.8655	3.0941	3.0941	4.5413	2.8132	4.5413	4.3796	2.5439	2.5439	5.0523		5.0523	6.2011	3.5955	3.5955
H21	4.0741	4.0741	1.9447	2.6525	4.4556	2.6525	5.0765	5.0765	0.9694	3.0941	5.8655	3.0941	4.5413	4.5413	2.8132	2.5439	4.3796	2.5439	5.0523	5.0523		3.5955	6.2011	3.5955
H22	2.6525	4.4556	2.6525	1.9447	4.0741	4.0741	3.0941	5.8655	3.0941	0.9694	5.0765	5.0765	2.5439	4.3796	2.5439	2.8132	4.5413	4.5413	3.5955	6.2011	3.5955		5.0523	5.0523
H23	2.6525	2.6525	4.4556	4.0741	1.9447	4.0741	3.0941	3.0941	5.8655	5.0765	0.9694	5.0765	2.5439	2.5439	4.3796	4.5413	2.8132	4.5413	3.5955	3.5955	6.2011	5.0523		5.0523
H24	4.4556	2.6525	2.6525	4.0741	4.0741	1.9447	5.8655	3.0941	3.0941	5.0765	5.0765	0.9694	4.3796	2.5439	2.5439	4.5413	4.5413	2.8132	6.2011	3.5955	3.5955	5.0523	5.0523

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.613	C1	C4	O10	112.891
C1	C4	H16	107.988	C1	C5	C2	110.613
C1	C5	O11	112.891	C1	C5	H17	107.988
C1	O7	H19	108.102	C2	C5	O11	112.891
C2	C5	H17	107.988	C2	C6	C3	110.613
C2	C6	O12	112.891	C2	C6	H18	107.988
C2	O8	H20	108.102	C3	C4	O10	112.891
C3	C4	H16	107.988	C3	C6	O12	112.891
C3	C6	H18	107.988	C3	O9	H21	108.102
C4	C1	C5	110.613	C4	C1	O7	112.891
C4	C1	H13	107.988	C4	C3	C6	110.613
C4	C3	O9	112.891	C4	C3	H15	107.988
C4	O10	H22	108.102	C5	C1	O7	112.891
C5	C1	H13	107.988	C5	C2	C6	110.613
C5	C2	O8	112.891	C5	C2	H14	107.988
C5	O11	H23	108.102	C6	C2	O8	112.891
C6	C2	H14	107.988	C6	C3	O9	112.891
C6	C3	H15	107.988	C6	O12	H24	108.102
O7	C1	H13	104.033	O8	C2	H14	104.033
O9	C3	H15	104.033	O10	C4	H16	104.033
O11	C5	H17	104.033	O12	C6	H18	104.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.132
2	C	0.132
3	C	0.132
4	C	0.132
5	C	0.132
6	C	0.132
7	O	-0.243
8	O	-0.243
9	O	-0.243
10	O	-0.243
11	O	-0.243
12	O	-0.243
13	H	-0.025
14	H	-0.025
15	H	-0.025
16	H	-0.025
17	H	-0.025
18	H	-0.025
19	H	0.137
20	H	0.137
21	H	0.137
22	H	0.137
23	H	0.137
24	H	0.137

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	-82.490	0.000	0.000
y	0.000	-82.490	0.000
z	0.000	0.000	-56.528

Traceless
	x	y	z
x	-12.981	0.000	0.000
y	0.000	-12.981	0.000
z	0.000	0.000	25.962

Polar
3z²-r²	51.924
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	12.535	0.000	0.000
y	0.000	12.535	0.000
z	0.000	0.000	11.860

<r²> (average value of r²) Å²

<r²>	593.554
(<r²>)^1/2	24.363

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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All results from a given calculation for C6H12O6 (Inositol)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)