CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-133.771888
Energy at 298.15K
HF Energy	-133.771888
Nuclear repulsion energy	457.737168

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4032	3679	0.00
2	A_1g	3200	2920	0.00
3	A_1g	1551	1416	0.00
4	A_1g	1409	1285	0.00
5	A_1g	1280	1168	0.00
6	A_1g	1082	987	0.00
7	A_1g	463	422	0.00
8	A_1g	121	111	0.00
9	A_1u	1496	1365	0.00
10	A_1u	1138	1038	0.00
11	A_1u	353	322	0.00
12	A_1u	80i	73i	0.00
13	A_2g	1300	1186	0.00
14	A_2g	671	613	0.00
15	A_2g	260i	237i	0.00
16	A_2u	4031	3678	95.06
17	A_2u	3230	2948	200.13
18	A_2u	1550	1414	15.46
19	A_2u	1344	1226	0.01
20	A_2u	1202	1097	29.64
21	A_2u	601	548	0.24
22	A_2u	248	227	39.09
23	E_g	4031	3678	0.00
23	E_g	4031	3678	0.00
24	E_g	3201	2921	0.00
24	E_g	3201	2921	0.00
25	E_g	1533	1399	0.00
25	E_g	1533	1399	0.00
26	E_g	1525	1391	0.00
26	E_g	1525	1391	0.00
27	E_g	1279	1167	0.00
27	E_g	1279	1167	0.00
28	E_g	1237	1129	0.00
28	E_g	1237	1129	0.00
29	E_g	1076	981	0.00
29	E_g	1076	981	0.00
30	E_g	432	394	0.00
30	E_g	432	394	0.00
31	E_g	397	362	0.00
31	E_g	397	362	0.00
32	E_g	316	288	0.00
32	E_g	316	288	0.00
33	E_g	88i	80i	0.00
33	E_g	88i	80i	0.00
34	E_u	4031	3678	67.03
34	E_u	4031	3678	67.03
35	E_u	3188	2909	3.92
35	E_u	3188	2909	3.92
36	E_u	1531	1397	61.50
36	E_u	1531	1397	61.50
37	E_u	1473	1344	51.32
37	E_u	1473	1344	51.32
38	E_u	1282	1170	217.45
38	E_u	1282	1170	217.45
39	E_u	1239	1130	8.67
39	E_u	1239	1130	8.67
40	E_u	1043	951	369.11
40	E_u	1043	951	369.11
41	E_u	666	607	4.80
41	E_u	666	607	4.80
42	E_u	317	290	69.95
42	E_u	317	290	69.95
43	E_u	77	70	5.40
43	E_u	77	70	5.40
44	E_u	121i	110i	551.83
44	E_u	121i	110i	551.83

Unscaled Zero Point Vibrational Energy (zpe) 44640.4 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 40734.3 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 HF/CEP-121G

A	B	C
0.03220	0.03220	0.01681

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

Geometric Data calculated at HF/CEP-121G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.265	0.730	0.255
C2	0.000	-1.460	0.255
C3	1.265	0.730	0.255
C4	0.000	1.460	-0.255
C5	-1.265	-0.730	-0.255
C6	1.265	-0.730	-0.255
O7	-2.470	1.426	-0.067
O8	0.000	-2.852	-0.067
O9	2.470	1.426	-0.067
O10	0.000	2.852	0.067
O11	-2.470	-1.426	0.067
O12	2.470	-1.426	0.067
H13	-1.255	0.725	1.341
H14	0.000	-1.449	1.341
H15	1.255	0.725	1.341
H16	0.000	1.449	-1.341
H17	-1.255	-0.725	-1.341
H18	1.255	-0.725	-1.341
H19	-2.634	1.521	-1.001
H20	0.000	-3.041	-1.001
H21	2.634	1.521	-1.001
H22	0.000	3.041	1.001
H23	-2.634	-1.521	1.001
H24	2.634	-1.521	1.001

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		2.5296	2.5296	1.5471	1.5471	2.9652	1.4287	3.8129	3.8129	2.4776	2.4776	4.3170	1.0861	2.7440	2.7440	2.1600	2.1600	3.3189	2.0193	4.1716	4.1716	2.7381	2.7381	4.5631
C2	2.5296		2.5296	2.9652	1.5471	1.5471	3.8129	1.4287	3.8129	4.3170	2.4776	2.4776	2.7440	1.0861	2.7440	3.3189	2.1600	2.1600	4.1716	2.0193	4.1716	4.5631	2.7381	2.7381
C3	2.5296	2.5296		1.5471	2.9652	1.5471	3.8129	3.8129	1.4287	2.4776	4.3170	2.4776	2.7440	2.7440	1.0861	2.1600	3.3189	2.1600	4.1716	4.1716	2.0193	2.7381	4.5631	2.7381
C4	1.5471	2.9652	1.5471		2.5296	2.5296	2.4776	4.3170	2.4776	1.4287	3.8129	3.8129	2.1600	3.3189	2.1600	1.0861	2.7440	2.7440	2.7381	4.5631	2.7381	2.0193	4.1716	4.1716
C5	1.5471	1.5471	2.9652	2.5296		2.5296	2.4776	2.4776	4.3170	3.8129	1.4287	3.8129	2.1600	2.1600	3.3189	2.7440	1.0861	2.7440	2.7381	2.7381	4.5631	4.1716	2.0193	4.1716
C6	2.9652	1.5471	1.5471	2.5296	2.5296		4.3170	2.4776	2.4776	3.8129	3.8129	1.4287	3.3189	2.1600	2.1600	2.7440	2.7440	1.0861	4.5631	2.7381	2.7381	4.1716	4.1716	2.0193
O7	1.4287	3.8129	3.8129	2.4776	2.4776	4.3170		4.9405	4.9405	2.8555	2.8555	5.7063	1.9879	4.0439	4.0439	2.7797	2.7797	4.4865	0.9533	5.1897	5.1897	3.1387	3.1387	5.9897
O8	3.8129	1.4287	3.8129	4.3170	2.4776	2.4776	4.9405		4.9405	5.7063	2.8555	2.8555	4.0439	1.9879	4.0439	4.4865	2.7797	2.7797	5.1897	0.9533	5.1897	5.9897	3.1387	3.1387
O9	3.8129	3.8129	1.4287	2.4776	4.3170	2.4776	4.9405	4.9405		2.8555	5.7063	2.8555	4.0439	4.0439	1.9879	2.7797	4.4865	2.7797	5.1897	5.1897	0.9533	3.1387	5.9897	3.1387
O10	2.4776	4.3170	2.4776	1.4287	3.8129	3.8129	2.8555	5.7063	2.8555		4.9405	4.9405	2.7797	4.4865	2.7797	1.9879	4.0439	4.0439	3.1387	5.9897	3.1387	0.9533	5.1897	5.1897
O11	2.4776	2.4776	4.3170	3.8129	1.4287	3.8129	2.8555	2.8555	5.7063	4.9405		4.9405	2.7797	2.7797	4.4865	4.0439	1.9879	4.0439	3.1387	3.1387	5.9897	5.1897	0.9533	5.1897
O12	4.3170	2.4776	2.4776	3.8129	3.8129	1.4287	5.7063	2.8555	2.8555	4.9405	4.9405		4.4865	2.7797	2.7797	4.0439	4.0439	1.9879	5.9897	3.1387	3.1387	5.1897	5.1897	0.9533
H13	1.0861	2.7440	2.7440	2.1600	2.1600	3.3189	1.9879	4.0439	4.0439	2.7797	2.7797	4.4865		2.5102	2.5102	3.0490	3.0490	3.9494	2.8323	4.6092	4.6092	2.6567	2.6567	4.5034
H14	2.7440	1.0861	2.7440	3.3189	2.1600	2.1600	4.0439	1.9879	4.0439	4.4865	2.7797	2.7797	2.5102		2.5102	3.9494	3.0490	3.0490	4.6092	2.8323	4.6092	4.5034	2.6567	2.6567
H15	2.7440	2.7440	1.0861	2.1600	3.3189	2.1600	4.0439	4.0439	1.9879	2.7797	4.4865	2.7797	2.5102	2.5102		3.0490	3.9494	3.0490	4.6092	4.6092	2.8323	2.6567	4.5034	2.6567
H16	2.1600	3.3189	2.1600	1.0861	2.7440	2.7440	2.7797	4.4865	2.7797	1.9879	4.0439	4.0439	3.0490	3.9494	3.0490		2.5102	2.5102	2.6567	4.5034	2.6567	2.8323	4.6092	4.6092
H17	2.1600	2.1600	3.3189	2.7440	1.0861	2.7440	2.7797	2.7797	4.4865	4.0439	1.9879	4.0439	3.0490	3.0490	3.9494	2.5102		2.5102	2.6567	2.6567	4.5034	4.6092	2.8323	4.6092
H18	3.3189	2.1600	2.1600	2.7440	2.7440	1.0861	4.4865	2.7797	2.7797	4.0439	4.0439	1.9879	3.9494	3.0490	3.0490	2.5102	2.5102		4.5034	2.6567	2.6567	4.6092	4.6092	2.8323
H19	2.0193	4.1716	4.1716	2.7381	2.7381	4.5631	0.9533	5.1897	5.1897	3.1387	3.1387	5.9897	2.8323	4.6092	4.6092	2.6567	2.6567	4.5034		5.2677	5.2677	3.6413	3.6413	6.4037
H20	4.1716	2.0193	4.1716	4.5631	2.7381	2.7381	5.1897	0.9533	5.1897	5.9897	3.1387	3.1387	4.6092	2.8323	4.6092	4.5034	2.6567	2.6567	5.2677		5.2677	6.4037	3.6413	3.6413
H21	4.1716	4.1716	2.0193	2.7381	4.5631	2.7381	5.1897	5.1897	0.9533	3.1387	5.9897	3.1387	4.6092	4.6092	2.8323	2.6567	4.5034	2.6567	5.2677	5.2677		3.6413	6.4037	3.6413
H22	2.7381	4.5631	2.7381	2.0193	4.1716	4.1716	3.1387	5.9897	3.1387	0.9533	5.1897	5.1897	2.6567	4.5034	2.6567	2.8323	4.6092	4.6092	3.6413	6.4037	3.6413		5.2677	5.2677
H23	2.7381	2.7381	4.5631	4.1716	2.0193	4.1716	3.1387	3.1387	5.9897	5.1897	0.9533	5.1897	2.6567	2.6567	4.5034	4.6092	2.8323	4.6092	3.6413	3.6413	6.4037	5.2677		5.2677
H24	4.5631	2.7381	2.7381	4.1716	4.1716	2.0193	5.9897	3.1387	3.1387	5.1897	5.1897	0.9533	4.5034	2.6567	2.6567	4.6092	4.6092	2.8323	6.4037	3.6413	3.6413	5.2677	5.2677

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.678	C1	C4	O10	112.674
C1	C4	H16	108.967	C1	C5	C2	109.678
C1	C5	O11	112.674	C1	C5	H17	108.967
C1	O7	H19	114.456	C2	C5	O11	112.674
C2	C5	H17	108.967	C2	C6	C3	109.678
C2	C6	O12	112.674	C2	C6	H18	108.967
C2	O8	H20	114.456	C3	C4	O10	112.674
C3	C4	H16	108.967	C3	C6	O12	112.674
C3	C6	H18	108.967	C3	O9	H21	114.456
C4	C1	C5	109.678	C4	C1	O7	112.674
C4	C1	H13	108.967	C4	C3	C6	109.678
C4	C3	O9	112.674	C4	C3	H15	108.967
C4	O10	H22	114.456	C5	C1	O7	112.674
C5	C1	H13	108.967	C5	C2	C6	109.678
C5	C2	O8	112.674	C5	C2	H14	108.967
C5	O11	H23	114.456	C6	C2	O8	112.674
C6	C2	H14	108.967	C6	C3	O9	112.674
C6	C3	H15	108.967	C6	O12	H24	114.456
O7	C1	H13	103.618	O8	C2	H14	103.618
O9	C3	H15	103.618	O10	C4	H16	103.618
O11	C5	H17	103.618	O12	C6	H18	103.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.053
2	C	0.053
3	C	0.053
4	C	0.053
5	C	0.053
6	C	0.053
7	O	-0.546
8	O	-0.546
9	O	-0.546
10	O	-0.546
11	O	-0.546
12	O	-0.546
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.118
17	H	0.118
18	H	0.118
19	H	0.375
20	H	0.375
21	H	0.375
22	H	0.375
23	H	0.375
24	H	0.375

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	-91.115	0.000	0.000
y	0.000	-91.115	0.000
z	0.000	0.000	-55.634

Traceless
	x	y	z
x	-17.740	0.000	0.000
y	0.000	-17.740	0.000
z	0.000	0.000	35.481

Polar
3z²-r²	70.962
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	11.528	0.000	0.000
y	0.000	11.528	0.000
z	0.000	0.000	10.956

<r²> (average value of r²) Å²

<r²>	480.243
(<r²>)^1/2	21.914

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)