CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-687.424363
Energy at 298.15K
HF Energy	-687.424363
Nuclear repulsion energy	826.283541

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3800	3673	0.00
2	A_1g	2982	2883	0.00
3	A_1g	1433	1385	0.00
4	A_1g	1338	1293	0.00
5	A_1g	1162	1123	0.00
6	A_1g	1005	971	0.00
7	A_1g	439	425	0.00
8	A_1g	113	109	0.00
9	A_1u	1327	1283	0.00
10	A_1u	1008	974	0.00
11	A_1u	316	306	0.00
12	A_1u	122i	118i	0.00
13	A_2g	1184	1145	0.00
14	A_2g	638	616	0.00
15	A_2g	105i	101i	0.00
16	A_2u	3798	3671	94.50
17	A_2u	3016	2915	169.51
18	A_2u	1441	1393	15.52
19	A_2u	1267	1224	0.14
20	A_2u	1119	1081	26.49
21	A_2u	570	551	0.09
22	A_2u	235	227	21.42
23	E_g	3798	3671	0.00
23	E_g	3798	3671	0.00
24	E_g	2990	2890	0.00
24	E_g	2990	2890	0.00
25	E_g	1421	1374	0.00
25	E_g	1421	1374	0.00
26	E_g	1380	1333	0.00
26	E_g	1379	1333	0.00
27	E_g	1202	1162	0.00
27	E_g	1202	1162	0.00
28	E_g	1128	1090	0.00
28	E_g	1128	1090	0.00
29	E_g	1000	967	0.00
29	E_g	1000	967	0.00
30	E_g	407	393	0.00
30	E_g	407	393	0.00
31	E_g	377	364	0.00
31	E_g	377	364	0.00
32	E_g	285	276	0.00
32	E_g	285	276	0.00
33	E_g	69i	67i	0.00
33	E_g	69i	67i	0.00
34	E_u	3798	3672	30.21
34	E_u	3798	3672	30.20
35	E_u	2975	2876	2.08
35	E_u	2975	2876	2.09
36	E_u	1417	1370	103.68
36	E_u	1417	1370	103.67
37	E_u	1365	1319	48.61
37	E_u	1365	1319	48.62
38	E_u	1197	1157	130.49
38	E_u	1197	1157	130.47
39	E_u	1126	1088	77.04
39	E_u	1126	1088	77.04
40	E_u	983	950	257.72
40	E_u	983	950	257.69
41	E_u	628	607	4.89
41	E_u	628	607	4.89
42	E_u	306	296	52.70
42	E_u	306	296	52.68
43	E_u	111	107	257.65
43	E_u	111	107	257.60
44	E_u	61	59	37.60
44	E_u	61	59	37.68

Unscaled Zero Point Vibrational Energy (zpe) 41866.4 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 40468.1 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 B3LYP/cc-pVTZ

A	B	C
0.03260	0.03260	0.01705

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	0.731	0.241
C2	0.000	-1.462	0.241
C3	1.266	0.731	0.241
C4	0.000	1.462	-0.241
C5	-1.266	-0.731	-0.241
C6	1.266	-0.731	-0.241
O7	-2.453	1.416	-0.099
O8	0.000	-2.833	-0.099
O9	2.453	1.416	-0.099
O10	0.000	2.833	0.099
O11	-2.453	-1.416	0.099
O12	2.453	-1.416	0.099
H13	-1.264	0.730	1.338
H14	0.000	-1.459	1.338
H15	1.264	0.730	1.338
H16	0.000	1.459	-1.338
H17	-1.264	-0.730	-1.338
H18	1.264	-0.730	-1.338
H19	-2.533	1.463	-1.057
H20	0.000	-2.925	-1.057
H21	2.533	1.463	-1.057
H22	0.000	2.925	1.057
H23	-2.533	-1.463	1.057
H24	2.533	-1.463	1.057

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		2.5329	2.5329	1.5396	1.5396	2.9641	1.4119	3.7976	3.7976	2.4578	2.4578	4.2976	1.0975	2.7579	2.7579	2.1511	2.1511	3.3209	1.9558	4.0814	4.0814	2.6616	2.6616	4.4629
C2	2.5329		2.5329	2.9641	1.5396	1.5396	3.7976	1.4119	3.7976	4.2976	2.4578	2.4578	2.7579	1.0975	2.7579	3.3209	2.1511	2.1511	4.0814	1.9558	4.0814	4.4629	2.6616	2.6616
C3	2.5329	2.5329		1.5396	2.9641	1.5396	3.7976	3.7976	1.4119	2.4578	4.2976	2.4578	2.7579	2.7579	1.0975	2.1511	3.3209	2.1511	4.0814	4.0814	1.9558	2.6616	4.4629	2.6616
C4	1.5396	2.9641	1.5396		2.5329	2.5329	2.4578	4.2976	2.4578	1.4119	3.7976	3.7976	2.1511	3.3209	2.1511	1.0975	2.7579	2.7579	2.6616	4.4629	2.6616	1.9558	4.0814	4.0814
C5	1.5396	1.5396	2.9641	2.5329		2.5329	2.4578	2.4578	4.2976	3.7976	1.4119	3.7976	2.1511	2.1511	3.3209	2.7579	1.0975	2.7579	2.6616	2.6616	4.4629	4.0814	1.9558	4.0814
C6	2.9641	1.5396	1.5396	2.5329	2.5329		4.2976	2.4578	2.4578	3.7976	3.7976	1.4119	3.3209	2.1511	2.1511	2.7579	2.7579	1.0975	4.4629	2.6616	2.6616	4.0814	4.0814	1.9558
O7	1.4119	3.7976	3.7976	2.4578	2.4578	4.2976		4.9066	4.9066	2.8397	2.8397	5.6691	1.9880	4.0438	4.0438	2.7490	2.7490	4.4674	0.9631	5.0781	5.0781	3.1035	3.1035	5.8729
O8	3.7976	1.4119	3.7976	4.2976	2.4578	2.4578	4.9066		4.9066	5.6691	2.8397	2.8397	4.0438	1.9880	4.0438	4.4674	2.7490	2.7490	5.0781	0.9631	5.0781	5.8729	3.1035	3.1035
O9	3.7976	3.7976	1.4119	2.4578	4.2976	2.4578	4.9066	4.9066		2.8397	5.6691	2.8397	4.0438	4.0438	1.9880	2.7490	4.4674	2.7490	5.0781	5.0781	0.9631	3.1035	5.8729	3.1035
O10	2.4578	4.2976	2.4578	1.4119	3.7976	3.7976	2.8397	5.6691	2.8397		4.9066	4.9066	2.7490	4.4674	2.7490	1.9880	4.0438	4.0438	3.1035	5.8729	3.1035	0.9631	5.0781	5.0781
O11	2.4578	2.4578	4.2976	3.7976	1.4119	3.7976	2.8397	2.8397	5.6691	4.9066		4.9066	2.7490	2.7490	4.4674	4.0438	1.9880	4.0438	3.1035	3.1035	5.8729	5.0781	0.9631	5.0781
O12	4.2976	2.4578	2.4578	3.7976	3.7976	1.4119	5.6691	2.8397	2.8397	4.9066	4.9066		4.4674	2.7490	2.7490	4.0438	4.0438	1.9880	5.8729	3.1035	3.1035	5.0781	5.0781	0.9631
H13	1.0975	2.7579	2.7579	2.1511	2.1511	3.3209	1.9880	4.0438	4.0438	2.7490	2.7490	4.4674		2.5273	2.5273	3.0484	3.0484	3.9598	2.8087	4.5490	4.5490	2.5488	2.5488	4.3932
H14	2.7579	1.0975	2.7579	3.3209	2.1511	2.1511	4.0438	1.9880	4.0438	4.4674	2.7490	2.7490	2.5273		2.5273	3.9598	3.0484	3.0484	4.5490	2.8087	4.5490	4.3932	2.5488	2.5488
H15	2.7579	2.7579	1.0975	2.1511	3.3209	2.1511	4.0438	4.0438	1.9880	2.7490	4.4674	2.7490	2.5273	2.5273		3.0484	3.9598	3.0484	4.5490	4.5490	2.8087	2.5488	4.3932	2.5488
H16	2.1511	3.3209	2.1511	1.0975	2.7579	2.7579	2.7490	4.4674	2.7490	1.9880	4.0438	4.0438	3.0484	3.9598	3.0484		2.5273	2.5273	2.5488	4.3932	2.5488	2.8087	4.5490	4.5490
H17	2.1511	2.1511	3.3209	2.7579	1.0975	2.7579	2.7490	2.7490	4.4674	4.0438	1.9880	4.0438	3.0484	3.0484	3.9598	2.5273		2.5273	2.5488	2.5488	4.3932	4.5490	2.8087	4.5490
H18	3.3209	2.1511	2.1511	2.7579	2.7579	1.0975	4.4674	2.7490	2.7490	4.0438	4.0438	1.9880	3.9598	3.0484	3.0484	2.5273	2.5273		4.3932	2.5488	2.5488	4.5490	4.5490	2.8087
H19	1.9558	4.0814	4.0814	2.6616	2.6616	4.4629	0.9631	5.0781	5.0781	3.1035	3.1035	5.8729	2.8087	4.5490	4.5490	2.5488	2.5488	4.3932		5.0665	5.0665	3.6096	3.6096	6.2208
H20	4.0814	1.9558	4.0814	4.4629	2.6616	2.6616	5.0781	0.9631	5.0781	5.8729	3.1035	3.1035	4.5490	2.8087	4.5490	4.3932	2.5488	2.5488	5.0665		5.0665	6.2208	3.6096	3.6096
H21	4.0814	4.0814	1.9558	2.6616	4.4629	2.6616	5.0781	5.0781	0.9631	3.1035	5.8729	3.1035	4.5490	4.5490	2.8087	2.5488	4.3932	2.5488	5.0665	5.0665		3.6096	6.2208	3.6096
H22	2.6616	4.4629	2.6616	1.9558	4.0814	4.0814	3.1035	5.8729	3.1035	0.9631	5.0781	5.0781	2.5488	4.3932	2.5488	2.8087	4.5490	4.5490	3.6096	6.2208	3.6096		5.0665	5.0665
H23	2.6616	2.6616	4.4629	4.0814	1.9558	4.0814	3.1035	3.1035	5.8729	5.0781	0.9631	5.0781	2.5488	2.5488	4.3932	4.5490	2.8087	4.5490	3.6096	3.6096	6.2208	5.0665		5.0665
H24	4.4629	2.6616	2.6616	4.0814	4.0814	1.9558	5.8729	3.1035	3.1035	5.0781	5.0781	0.9631	4.3932	2.5488	2.5488	4.5490	4.5490	2.8087	6.2208	3.6096	3.6096	5.0665	5.0665

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.687	C1	C4	O10	112.691
C1	C4	H16	108.141	C1	C5	C2	110.687
C1	C5	O11	112.691	C1	C5	H17	108.141
C1	O7	H19	109.413	C2	C5	O11	112.691
C2	C5	H17	108.141	C2	C6	C3	110.687
C2	C6	O12	112.691	C2	C6	H18	108.141
C2	O8	H20	109.413	C3	C4	O10	112.691
C3	C4	H16	108.141	C3	C6	O12	112.691
C3	C6	H18	108.141	C3	O9	H21	109.413
C4	C1	C5	110.687	C4	C1	O7	112.691
C4	C1	H13	108.141	C4	C3	C6	110.687
C4	C3	O9	112.691	C4	C3	H15	108.141
C4	O10	H22	109.413	C5	C1	O7	112.691
C5	C1	H13	108.141	C5	C2	C6	110.687
C5	C2	O8	112.691	C5	C2	H14	108.141
C5	O11	H23	109.413	C6	C2	O8	112.691
C6	C2	H14	108.141	C6	C3	O9	112.691
C6	C3	H15	108.141	C6	O12	H24	109.413
O7	C1	H13	104.084	O8	C2	H14	104.084
O9	C3	H15	104.084	O10	C4	H16	104.084
O11	C5	H17	104.084	O12	C6	H18	104.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.042
2	C	0.042
3	C	0.042
4	C	0.042
5	C	0.042
6	C	0.042
7	O	-0.318
8	O	-0.318
9	O	-0.318
10	O	-0.318
11	O	-0.318
12	O	-0.318
13	H	0.087
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.087
18	H	0.087
19	H	0.190
20	H	0.190
21	H	0.190
22	H	0.190
23	H	0.190
24	H	0.190

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	-84.651	0.000	0.000
y	0.000	-84.651	0.000
z	0.000	0.000	-56.471

Traceless
	x	y	z
x	-14.090	0.000	0.000
y	0.000	-14.090	0.000
z	0.000	0.000	28.179

Polar
3z²-r²	56.359
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	14.055	0.000	0.000
y	0.000	14.056	-0.000
z	0.000	-0.000	12.435

<r²> (average value of r²) Å²

<r²>	593.313
(<r²>)^1/2	24.358

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)