CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-686.614496
Energy at 298.15K
HF Energy	-686.614496
Nuclear repulsion energy	830.300246

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3825	3670	0.00
2	A_1g	3010	2889	0.00
3	A_1g	1464	1405	0.00
4	A_1g	1361	1306	0.00
5	A_1g	1219	1169	0.00
6	A_1g	1017	976	0.00
7	A_1g	450	432	0.00
8	A_1g	121	116	0.00
9	A_1u	1345	1290	0.00
10	A_1u	1037	995	0.00
11	A_1u	330	317	0.00
12	A_1u	118i	114i	0.00
13	A_2g	1174	1127	0.00
14	A_2g	644	618	0.00
15	A_2g	98i	94i	0.00
16	A_2u	3823	3669	53.33
17	A_2u	3042	2920	205.54
18	A_2u	1465	1406	25.99
19	A_2u	1297	1244	3.23
20	A_2u	1159	1112	29.42
21	A_2u	581	557	0.64
22	A_2u	229	220	24.76
23	E_g	3823	3669	0.00
23	E_g	3823	3669	0.00
24	E_g	3016	2894	0.00
24	E_g	3016	2894	0.00
25	E_g	1443	1385	0.00
25	E_g	1443	1385	0.00
26	E_g	1400	1344	0.00
26	E_g	1400	1344	0.00
27	E_g	1220	1171	0.00
27	E_g	1220	1171	0.00
28	E_g	1167	1120	0.00
28	E_g	1167	1120	0.00
29	E_g	1034	992	0.00
29	E_g	1034	992	0.00
30	E_g	412	395	0.00
30	E_g	412	395	0.00
31	E_g	372	357	0.00
31	E_g	372	357	0.00
32	E_g	298	286	0.00
32	E_g	298	286	0.00
33	E_g	71i	68i	0.00
33	E_g	71i	69i	0.00
34	E_u	3824	3669	24.51
34	E_u	3824	3669	24.52
35	E_u	3002	2881	1.25
35	E_u	3002	2881	1.26
36	E_u	1441	1383	129.52
36	E_u	1441	1383	129.49
37	E_u	1377	1322	47.61
37	E_u	1377	1322	47.60
38	E_u	1215	1166	215.20
38	E_u	1215	1166	215.15
39	E_u	1166	1119	35.83
39	E_u	1166	1119	35.88
40	E_u	1006	965	258.81
40	E_u	1006	965	258.83
41	E_u	632	606	6.40
41	E_u	632	606	6.40
42	E_u	317	304	98.84
42	E_u	317	304	98.87
43	E_u	133	127	301.61
43	E_u	133	127	301.52
44	E_u	67	64	21.69
44	E_u	67	64	21.75

Unscaled Zero Point Vibrational Energy (zpe) 42482.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 40765.7 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 HSEh1PBE/6-311G*

A	B	C
0.03294	0.03294	0.01721

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.259	0.727	0.246
C2	0.000	-1.454	0.246
C3	1.259	0.727	0.246
C4	0.000	1.454	-0.246
C5	-1.259	-0.727	-0.246
C6	1.259	-0.727	-0.246
O7	-2.442	1.410	-0.064
O8	0.000	-2.820	-0.064
O9	2.442	1.410	-0.064
O10	0.000	2.820	0.064
O11	-2.442	-1.410	0.064
O12	2.442	-1.410	0.064
H13	-1.239	0.715	1.347
H14	0.000	-1.430	1.347
H15	1.239	0.715	1.347
H16	0.000	1.430	-1.347
H17	-1.239	-0.715	-1.347
H18	1.239	-0.715	-1.347
H19	-2.534	1.463	-1.019
H20	0.000	-2.926	-1.019
H21	2.534	1.463	-1.019
H22	0.000	2.926	1.019
H23	-2.534	-1.463	1.019
H24	2.534	-1.463	1.019

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		2.5181	2.5181	1.5345	1.5345	2.9488	1.4007	3.7764	3.7764	2.4493	2.4493	4.2777	1.1015	2.7297	2.7297	2.1483	2.1483	3.2944	1.9410	4.0656	4.0656	2.6496	2.6496	4.4477
C2	2.5181		2.5181	2.9488	1.5345	1.5345	3.7764	1.4007	3.7764	4.2777	2.4493	2.4493	2.7297	1.1015	2.7297	3.2944	2.1483	2.1483	4.0656	1.9410	4.0656	4.4477	2.6496	2.6496
C3	2.5181	2.5181		1.5345	2.9488	1.5345	3.7764	3.7764	1.4007	2.4493	4.2777	2.4493	2.7297	2.7297	1.1015	2.1483	3.2944	2.1483	4.0656	4.0656	1.9410	2.6496	4.4477	2.6496
C4	1.5345	2.9488	1.5345		2.5181	2.5181	2.4493	4.2777	2.4493	1.4007	3.7764	3.7764	2.1483	3.2944	2.1483	1.1015	2.7297	2.7297	2.6496	4.4477	2.6496	1.9410	4.0656	4.0656
C5	1.5345	1.5345	2.9488	2.5181		2.5181	2.4493	2.4493	4.2777	3.7764	1.4007	3.7764	2.1483	2.1483	3.2944	2.7297	1.1015	2.7297	2.6496	2.6496	4.4477	4.0656	1.9410	4.0656
C6	2.9488	1.5345	1.5345	2.5181	2.5181		4.2777	2.4493	2.4493	3.7764	3.7764	1.4007	3.2944	2.1483	2.1483	2.7297	2.7297	1.1015	4.4477	2.6496	2.6496	4.0656	4.0656	1.9410
O7	1.4007	3.7764	3.7764	2.4493	2.4493	4.2777		4.8843	4.8843	2.8229	2.8229	5.6414	1.9801	4.0025	4.0025	2.7588	2.7588	4.4396	0.9616	5.0674	5.0674	3.0718	3.0718	5.8472
O8	3.7764	1.4007	3.7764	4.2777	2.4493	2.4493	4.8843		4.8843	5.6414	2.8229	2.8229	4.0025	1.9801	4.0025	4.4396	2.7588	2.7588	5.0674	0.9616	5.0674	5.8472	3.0718	3.0718
O9	3.7764	3.7764	1.4007	2.4493	4.2777	2.4493	4.8843	4.8843		2.8229	5.6414	2.8229	4.0025	4.0025	1.9801	2.7588	4.4396	2.7588	5.0674	5.0674	0.9616	3.0718	5.8472	3.0718
O10	2.4493	4.2777	2.4493	1.4007	3.7764	3.7764	2.8229	5.6414	2.8229		4.8843	4.8843	2.7588	4.4396	2.7588	1.9801	4.0025	4.0025	3.0718	5.8472	3.0718	0.9616	5.0674	5.0674
O11	2.4493	2.4493	4.2777	3.7764	1.4007	3.7764	2.8229	2.8229	5.6414	4.8843		4.8843	2.7588	2.7588	4.4396	4.0025	1.9801	4.0025	3.0718	3.0718	5.8472	5.0674	0.9616	5.0674
O12	4.2777	2.4493	2.4493	3.7764	3.7764	1.4007	5.6414	2.8229	2.8229	4.8843	4.8843		4.4396	2.7588	2.7588	4.0025	4.0025	1.9801	5.8472	3.0718	3.0718	5.0674	5.0674	0.9616
H13	1.1015	2.7297	2.7297	2.1483	2.1483	3.2944	1.9801	4.0025	4.0025	2.7588	2.7588	4.4396		2.4772	2.4772	3.0497	3.0497	3.9290	2.7993	4.5156	4.5156	2.5553	2.5553	4.3685
H14	2.7297	1.1015	2.7297	3.2944	2.1483	2.1483	4.0025	1.9801	4.0025	4.4396	2.7588	2.7588	2.4772		2.4772	3.9290	3.0497	3.0497	4.5156	2.7993	4.5156	4.3685	2.5553	2.5553
H15	2.7297	2.7297	1.1015	2.1483	3.2944	2.1483	4.0025	4.0025	1.9801	2.7588	4.4396	2.7588	2.4772	2.4772		3.0497	3.9290	3.0497	4.5156	4.5156	2.7993	2.5553	4.3685	2.5553
H16	2.1483	3.2944	2.1483	1.1015	2.7297	2.7297	2.7588	4.4396	2.7588	1.9801	4.0025	4.0025	3.0497	3.9290	3.0497		2.4772	2.4772	2.5553	4.3685	2.5553	2.7993	4.5156	4.5156
H17	2.1483	2.1483	3.2944	2.7297	1.1015	2.7297	2.7588	2.7588	4.4396	4.0025	1.9801	4.0025	3.0497	3.0497	3.9290	2.4772		2.4772	2.5553	2.5553	4.3685	4.5156	2.7993	4.5156
H18	3.2944	2.1483	2.1483	2.7297	2.7297	1.1015	4.4396	2.7588	2.7588	4.0025	4.0025	1.9801	3.9290	3.0497	3.0497	2.4772	2.4772		4.3685	2.5553	2.5553	4.5156	4.5156	2.7993
H19	1.9410	4.0656	4.0656	2.6496	2.6496	4.4477	0.9616	5.0674	5.0674	3.0718	3.0718	5.8472	2.7993	4.5156	4.5156	2.5553	2.5553	4.3685		5.0680	5.0680	3.5663	3.5663	6.1970
H20	4.0656	1.9410	4.0656	4.4477	2.6496	2.6496	5.0674	0.9616	5.0674	5.8472	3.0718	3.0718	4.5156	2.7993	4.5156	4.3685	2.5553	2.5553	5.0680		5.0680	6.1970	3.5663	3.5663
H21	4.0656	4.0656	1.9410	2.6496	4.4477	2.6496	5.0674	5.0674	0.9616	3.0718	5.8472	3.0718	4.5156	4.5156	2.7993	2.5553	4.3685	2.5553	5.0680	5.0680		3.5663	6.1970	3.5663
H22	2.6496	4.4477	2.6496	1.9410	4.0656	4.0656	3.0718	5.8472	3.0718	0.9616	5.0674	5.0674	2.5553	4.3685	2.5553	2.7993	4.5156	4.5156	3.5663	6.1970	3.5663		5.0680	5.0680
H23	2.6496	2.6496	4.4477	4.0656	1.9410	4.0656	3.0718	3.0718	5.8472	5.0674	0.9616	5.0674	2.5553	2.5553	4.3685	4.5156	2.7993	4.5156	3.5663	3.5663	6.1970	5.0680		5.0680
H24	4.4477	2.6496	2.6496	4.0656	4.0656	1.9410	5.8472	3.0718	3.0718	5.0674	5.0674	0.9616	4.3685	2.5553	2.5553	4.5156	4.5156	2.7993	6.1970	3.5663	3.5663	5.0680	5.0680

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.268	C1	C4	O10	113.041
C1	C4	H16	108.044	C1	C5	C2	110.268
C1	C5	O11	113.041	C1	C5	H17	108.044
C1	O7	H19	109.084	C2	C5	O11	113.041
C2	C5	H17	108.044	C2	C6	C3	110.268
C2	C6	O12	113.041	C2	C6	H18	108.044
C2	O8	H20	109.084	C3	C4	O10	113.041
C3	C4	H16	108.044	C3	C6	O12	113.041
C3	C6	H18	108.044	C3	O9	H21	109.084
C4	C1	C5	110.268	C4	C1	O7	113.041
C4	C1	H13	108.044	C4	C3	C6	110.268
C4	C3	O9	113.041	C4	C3	H15	108.044
C4	O10	H22	109.084	C5	C1	O7	113.041
C5	C1	H13	108.044	C5	C2	C6	110.268
C5	C2	O8	113.041	C5	C2	H14	108.044
C5	O11	H23	109.084	C6	C2	O8	113.041
C6	C2	H14	108.044	C6	C3	O9	113.041
C6	C3	H15	108.044	C6	O12	H24	109.084
O7	C1	H13	103.981	O8	C2	H14	103.982
O9	C3	H15	103.981	O10	C4	H16	103.982
O11	C5	H17	103.981	O12	C6	H18	103.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.050
3	C	-0.050
4	C	-0.050
5	C	-0.050
6	C	-0.050
7	O	-0.526
8	O	-0.526
9	O	-0.526
10	O	-0.526
11	O	-0.526
12	O	-0.526
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.192
18	H	0.192
19	H	0.385
20	H	0.385
21	H	0.385
22	H	0.385
23	H	0.385
24	H	0.385

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	-84.408	0.000	0.000
y	0.000	-84.408	0.000
z	0.000	0.000	-56.099

Traceless
	x	y	z
x	-14.155	0.000	0.000
y	0.000	-14.155	0.000
z	0.000	0.000	28.310

Polar
3z²-r²	56.619
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	12.613	0.000	0.000
y	0.000	12.612	-0.000
z	0.000	-0.000	11.746

<r²> (average value of r²) Å²

<r²>	587.751
(<r²>)^1/2	24.244

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)