CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-687.042103
Energy at 298.15K
HF Energy	-687.042103
Nuclear repulsion energy	828.227300

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3802	3660	0.00
2	A_1g	3003	2891	0.00
3	A_1g	1458	1404	0.00
4	A_1g	1354	1304	0.00
5	A_1g	1200	1155	0.00
6	A_1g	1010	973	0.00
7	A_1g	444	428	0.00
8	A_1g	119	114	0.00
9	A_1u	1338	1288	0.00
10	A_1u	1020	982	0.00
11	A_1u	330	318	0.00
12	A_1u	104i	100i	0.00
13	A_2g	1173	1129	0.00
14	A_2g	640	616	0.00
15	A_2g	85i	82i	0.00
16	A_2u	3801	3659	48.73
17	A_2u	3034	2921	203.29
18	A_2u	1461	1406	24.57
19	A_2u	1288	1239	3.85
20	A_2u	1146	1103	27.98
21	A_2u	575	553	0.60
22	A_2u	228	219	24.27
23	E_g	3801	3659	0.00
23	E_g	3801	3659	0.00
24	E_g	3008	2896	0.00
24	E_g	3008	2896	0.00
25	E_g	1439	1385	0.00
25	E_g	1439	1385	0.00
26	E_g	1392	1340	0.00
26	E_g	1392	1340	0.00
27	E_g	1216	1171	0.00
27	E_g	1216	1171	0.00
28	E_g	1152	1109	0.00
28	E_g	1152	1109	0.00
29	E_g	1019	981	0.00
29	E_g	1019	981	0.00
30	E_g	410	394	0.00
30	E_g	410	394	0.00
31	E_g	369	355	0.00
31	E_g	369	355	0.00
32	E_g	298	286	0.00
32	E_g	297	286	0.00
33	E_g	51i	49i	0.00
33	E_g	51i	49i	0.00
34	E_u	3801	3659	24.26
34	E_u	3801	3659	24.26
35	E_u	2995	2883	1.10
35	E_u	2995	2883	1.10
36	E_u	1436	1383	120.50
36	E_u	1436	1383	120.50
37	E_u	1372	1321	49.57
37	E_u	1372	1321	49.57
38	E_u	1207	1162	193.69
38	E_u	1207	1162	193.72
39	E_u	1153	1110	61.46
39	E_u	1153	1110	61.48
40	E_u	995	958	256.52
40	E_u	995	958	256.55
41	E_u	629	605	7.10
41	E_u	629	605	7.10
42	E_u	315	303	101.53
42	E_u	315	303	101.51
43	E_u	140	135	300.41
43	E_u	140	134	300.40
44	E_u	66	64	17.19
44	E_u	66	64	17.19

Unscaled Zero Point Vibrational Energy (zpe) 42275.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 40698.7 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 B3PW91/6-311G*

A	B	C
0.03277	0.03277	0.01712

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	0.729	0.247
C2	0.000	-1.457	0.247
C3	1.262	0.729	0.247
C4	0.000	1.457	-0.247
C5	-1.262	-0.729	-0.247
C6	1.262	-0.729	-0.247
O7	-2.449	1.414	-0.060
O8	0.000	-2.828	-0.060
O9	2.449	1.414	-0.060
O10	0.000	2.828	0.060
O11	-2.449	-1.414	0.060
O12	2.449	-1.414	0.060
H13	-1.242	0.717	1.348
H14	0.000	-1.434	1.348
H15	1.242	0.717	1.348
H16	0.000	1.434	-1.348
H17	-1.242	-0.717	-1.348
H18	1.242	-0.717	-1.348
H19	-2.543	1.468	-1.017
H20	0.000	-2.937	-1.017
H21	2.543	1.468	-1.017
H22	0.000	2.937	1.017
H23	-2.543	-1.468	1.017
H24	2.543	-1.468	1.017

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		2.5244	2.5244	1.5387	1.5387	2.9564	1.4042	3.7863	3.7863	2.4563	2.4563	4.2892	1.1012	2.7352	2.7352	2.1522	2.1522	3.3016	1.9457	4.0775	4.0775	2.6575	2.6575	4.4613
C2	2.5244		2.5244	2.9564	1.5387	1.5387	3.7863	1.4042	3.7863	4.2892	2.4563	2.4563	2.7352	1.1012	2.7352	3.3016	2.1522	2.1522	4.0775	1.9457	4.0775	4.4613	2.6575	2.6575
C3	2.5244	2.5244		1.5387	2.9564	1.5387	3.7863	3.7863	1.4042	2.4563	4.2892	2.4563	2.7352	2.7352	1.1012	2.1522	3.3016	2.1522	4.0775	4.0775	1.9457	2.6575	4.4613	2.6575
C4	1.5387	2.9564	1.5387		2.5244	2.5244	2.4563	4.2892	2.4563	1.4042	3.7863	3.7863	2.1522	3.3016	2.1522	1.1012	2.7352	2.7352	2.6575	4.4613	2.6575	1.9457	4.0775	4.0775
C5	1.5387	1.5387	2.9564	2.5244		2.5244	2.4563	2.4563	4.2892	3.7863	1.4042	3.7863	2.1522	2.1522	3.3016	2.7352	1.1012	2.7352	2.6575	2.6575	4.4613	4.0775	1.9457	4.0775
C6	2.9564	1.5387	1.5387	2.5244	2.5244		4.2892	2.4563	2.4563	3.7863	3.7863	1.4042	3.3016	2.1522	2.1522	2.7352	2.7352	1.1012	4.4613	2.6575	2.6575	4.0775	4.0775	1.9457
O7	1.4042	3.7863	3.7863	2.4563	2.4563	4.2892		4.8977	4.8977	2.8303	2.8303	5.6567	1.9813	4.0110	4.0110	2.7666	2.7666	4.4516	0.9630	5.0833	5.0833	3.0785	3.0785	5.8643
O8	3.7863	1.4042	3.7863	4.2892	2.4563	2.4563	4.8977		4.8977	5.6567	2.8303	2.8303	4.0110	1.9813	4.0110	4.4516	2.7666	2.7666	5.0833	0.9630	5.0833	5.8643	3.0785	3.0785
O9	3.7863	3.7863	1.4042	2.4563	4.2892	2.4563	4.8977	4.8977		2.8303	5.6567	2.8303	4.0110	4.0110	1.9813	2.7666	4.4516	2.7666	5.0833	5.0833	0.9630	3.0785	5.8643	3.0785
O10	2.4563	4.2892	2.4563	1.4042	3.7863	3.7863	2.8303	5.6567	2.8303		4.8977	4.8977	2.7666	4.4516	2.7666	1.9813	4.0110	4.0110	3.0785	5.8643	3.0785	0.9630	5.0833	5.0833
O11	2.4563	2.4563	4.2892	3.7863	1.4042	3.7863	2.8303	2.8303	5.6567	4.8977		4.8977	2.7666	2.7666	4.4516	4.0110	1.9813	4.0110	3.0785	3.0785	5.8643	5.0833	0.9630	5.0833
O12	4.2892	2.4563	2.4563	3.7863	3.7863	1.4042	5.6567	2.8303	2.8303	4.8977	4.8977		4.4516	2.7666	2.7666	4.0110	4.0110	1.9813	5.8643	3.0785	3.0785	5.0833	5.0833	0.9630
H13	1.1012	2.7352	2.7352	2.1522	2.1522	3.3016	1.9813	4.0110	4.0110	2.7666	2.7666	4.4516		2.4833	2.4833	3.0528	3.0528	3.9352	2.8020	4.5258	4.5258	2.5649	2.5649	4.3829
H14	2.7352	1.1012	2.7352	3.3016	2.1522	2.1522	4.0110	1.9813	4.0110	4.4516	2.7666	2.7666	2.4833		2.4833	3.9352	3.0528	3.0528	4.5258	2.8020	4.5258	4.3829	2.5649	2.5649
H15	2.7352	2.7352	1.1012	2.1522	3.3016	2.1522	4.0110	4.0110	1.9813	2.7666	4.4516	2.7666	2.4833	2.4833		3.0528	3.9352	3.0528	4.5258	4.5258	2.8020	2.5649	4.3829	2.5649
H16	2.1522	3.3016	2.1522	1.1012	2.7352	2.7352	2.7666	4.4516	2.7666	1.9813	4.0110	4.0110	3.0528	3.9352	3.0528		2.4833	2.4833	2.5649	4.3829	2.5649	2.8020	4.5258	4.5258
H17	2.1522	2.1522	3.3016	2.7352	1.1012	2.7352	2.7666	2.7666	4.4516	4.0110	1.9813	4.0110	3.0528	3.0528	3.9352	2.4833		2.4833	2.5649	2.5649	4.3829	4.5258	2.8020	4.5258
H18	3.3016	2.1522	2.1522	2.7352	2.7352	1.1012	4.4516	2.7666	2.7666	4.0110	4.0110	1.9813	3.9352	3.0528	3.0528	2.4833	2.4833		4.3829	2.5649	2.5649	4.5258	4.5258	2.8020
H19	1.9457	4.0775	4.0775	2.6575	2.6575	4.4613	0.9630	5.0833	5.0833	3.0785	3.0785	5.8643	2.8020	4.5258	4.5258	2.5649	2.5649	4.3829		5.0866	5.0866	3.5726	3.5726	6.2159
H20	4.0775	1.9457	4.0775	4.4613	2.6575	2.6575	5.0833	0.9630	5.0833	5.8643	3.0785	3.0785	4.5258	2.8020	4.5258	4.3829	2.5649	2.5649	5.0866		5.0866	6.2159	3.5726	3.5726
H21	4.0775	4.0775	1.9457	2.6575	4.4613	2.6575	5.0833	5.0833	0.9630	3.0785	5.8643	3.0785	4.5258	4.5258	2.8020	2.5649	4.3829	2.5649	5.0866	5.0866		3.5726	6.2159	3.5726
H22	2.6575	4.4613	2.6575	1.9457	4.0775	4.0775	3.0785	5.8643	3.0785	0.9630	5.0833	5.0833	2.5649	4.3829	2.5649	2.8020	4.5258	4.5258	3.5726	6.2159	3.5726		5.0866	5.0866
H23	2.6575	2.6575	4.4613	4.0775	1.9457	4.0775	3.0785	3.0785	5.8643	5.0833	0.9630	5.0833	2.5649	2.5649	4.3829	4.5258	2.8020	4.5258	3.5726	3.5726	6.2159	5.0866		5.0866
H24	4.4613	2.6575	2.6575	4.0775	4.0775	1.9457	5.8643	3.0785	3.0785	5.0833	5.0833	0.9630	4.3829	2.5649	2.5649	4.5258	4.5258	2.8020	6.2159	3.5726	3.5726	5.0866	5.0866

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.230	C1	C4	O10	113.081
C1	C4	H16	108.080	C1	C5	C2	110.230
C1	C5	O11	113.081	C1	C5	H17	108.080
C1	O7	H19	109.133	C2	C5	O11	113.081
C2	C5	H17	108.080	C2	C6	C3	110.230
C2	C6	O12	113.081	C2	C6	H18	108.080
C2	O8	H20	109.133	C3	C4	O10	113.081
C3	C4	H16	108.080	C3	C6	O12	113.081
C3	C6	H18	108.080	C3	O9	H21	109.133
C4	C1	C5	110.230	C4	C1	O7	113.081
C4	C1	H13	108.080	C4	C3	C6	110.230
C4	C3	O9	113.081	C4	C3	H15	108.080
C4	O10	H22	109.133	C5	C1	O7	113.081
C5	C1	H13	108.080	C5	C2	C6	110.230
C5	C2	O8	113.081	C5	C2	H14	108.080
C5	O11	H23	109.133	C6	C2	O8	113.081
C6	C2	H14	108.080	C6	C3	O9	113.081
C6	C3	H15	108.080	C6	O12	H24	109.133
O7	C1	H13	103.867	O8	C2	H14	103.867
O9	C3	H15	103.867	O10	C4	H16	103.867
O11	C5	H17	103.867	O12	C6	H18	103.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* 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	-0.527
8	O	-0.527
9	O	-0.527
10	O	-0.527
11	O	-0.527
12	O	-0.527
13	H	0.189
14	H	0.189
15	H	0.189
16	H	0.189
17	H	0.189
18	H	0.189
19	H	0.384
20	H	0.384
21	H	0.384
22	H	0.384
23	H	0.384
24	H	0.384

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	-84.336	0.000	0.000
y	0.000	-84.336	0.000
z	0.000	0.000	-55.950

Traceless
	x	y	z
x	-14.193	0.000	0.000
y	0.000	-14.193	0.000
z	0.000	0.000	28.386

Polar
3z²-r²	56.772
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	12.712	0.000	0.000
y	0.000	12.712	-0.000
z	0.000	-0.000	11.735

<r²> (average value of r²) Å²

<r²>	590.593
(<r²>)^1/2	24.302

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)