CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-687.226845
Energy at 298.15K
HF Energy	-687.226845
Nuclear repulsion energy	817.556978

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3649	3638	0.00
2	A_1g	2910	2901	0.00
3	A_1g	1389	1385	0.00
4	A_1g	1301	1297	0.00
5	A_1g	1084	1080	0.00
6	A_1g	967	964	0.00
7	A_1g	418	417	0.00
8	A_1g	106	106	0.00
9	A_1u	1272	1268	0.00
10	A_1u	935	933	0.00
11	A_1u	303	302	0.00
12	A_1u	115i	115i	0.00
13	A_2g	1148	1145	0.00
14	A_2g	610	609	0.00
15	A_2g	88i	88i	0.00
16	A_2u	3647	3636	50.59
17	A_2u	2943	2934	168.49
18	A_2u	1402	1398	16.48
19	A_2u	1225	1221	0.78
20	A_2u	1056	1053	23.73
21	A_2u	544	543	0.06
22	A_2u	226	225	19.71
23	E_g	3647	3636	0.00
23	E_g	3647	3636	0.00
24	E_g	2917	2909	0.00
24	E_g	2917	2909	0.00
25	E_g	1383	1379	0.00
25	E_g	1383	1379	0.00
26	E_g	1324	1320	0.00
26	E_g	1324	1320	0.00
27	E_g	1170	1166	0.00
27	E_g	1170	1166	0.00
28	E_g	1056	1052	0.00
28	E_g	1055	1052	0.00
29	E_g	939	937	0.00
29	E_g	939	937	0.00
30	E_g	394	392	0.00
30	E_g	394	392	0.00
31	E_g	359	358	0.00
31	E_g	359	358	0.00
32	E_g	274	274	0.00
32	E_g	274	274	0.00
33	E_g	60i	60i	0.00
33	E_g	60i	60i	0.00
34	E_u	3647	3637	22.97
34	E_u	3647	3637	22.97
35	E_u	2903	2894	1.29
35	E_u	2903	2894	1.29
36	E_u	1375	1370	106.48
36	E_u	1375	1370	106.47
37	E_u	1323	1320	40.17
37	E_u	1323	1320	40.18
38	E_u	1161	1157	93.86
38	E_u	1161	1157	93.81
39	E_u	1054	1051	91.26
39	E_u	1054	1051	91.28
40	E_u	932	929	249.70
40	E_u	932	929	249.67
41	E_u	606	604	7.11
41	E_u	606	604	7.10
42	E_u	293	292	52.27
42	E_u	293	292	52.26
43	E_u	116	115	244.57
43	E_u	116	115	244.57
44	E_u	58	57	23.86
44	E_u	58	57	23.89

Unscaled Zero Point Vibrational Energy (zpe) 40337.3 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 40216.3 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 BLYP/cc-pVTZ

A	B	C
0.03191	0.03191	0.01668

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.278	0.738	0.243
C2	0.000	-1.476	0.243
C3	1.278	0.738	0.243
C4	0.000	1.476	-0.243
C5	-1.278	-0.738	-0.243
C6	1.278	-0.738	-0.243
O7	-2.482	1.433	-0.095
O8	0.000	-2.866	-0.095
O9	2.482	1.433	-0.095
O10	0.000	2.866	0.095
O11	-2.482	-1.433	0.095
O12	2.482	-1.433	0.095
H13	-1.278	0.738	1.347
H14	0.000	-1.476	1.347
H15	1.278	0.738	1.347
H16	0.000	1.476	-1.347
H17	-1.278	-0.738	-1.347
H18	1.278	-0.738	-1.347
H19	-2.556	1.476	-1.065
H20	0.000	-2.951	-1.065
H21	2.556	1.476	-1.065
H22	0.000	2.951	1.065
H23	-2.556	-1.476	1.065
H24	2.556	-1.476	1.065

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		2.5566	2.5566	1.5541	1.5541	2.9919	1.4302	3.8386	3.8386	2.4866	2.4866	4.3443	1.1034	2.7843	2.7843	2.1691	2.1691	3.3526	1.9713	4.1176	4.1176	2.6846	2.6846	4.5028
C2	2.5566		2.5566	2.9919	1.5541	1.5541	3.8386	1.4302	3.8386	4.3443	2.4866	2.4866	2.7843	1.1034	2.7843	3.3526	2.1691	2.1691	4.1176	1.9713	4.1176	4.5028	2.6846	2.6846
C3	2.5566	2.5566		1.5541	2.9919	1.5541	3.8386	3.8386	1.4302	2.4866	4.3443	2.4866	2.7843	2.7843	1.1034	2.1691	3.3526	2.1691	4.1176	4.1176	1.9713	2.6846	4.5028	2.6846
C4	1.5541	2.9919	1.5541		2.5566	2.5566	2.4866	4.3443	2.4866	1.4302	3.8386	3.8386	2.1691	3.3526	2.1691	1.1034	2.7843	2.7843	2.6846	4.5028	2.6846	1.9713	4.1176	4.1176
C5	1.5541	1.5541	2.9919	2.5566		2.5566	2.4866	2.4866	4.3443	3.8386	1.4302	3.8386	2.1691	2.1691	3.3526	2.7843	1.1034	2.7843	2.6846	2.6846	4.5028	4.1176	1.9713	4.1176
C6	2.9919	1.5541	1.5541	2.5566	2.5566		4.3443	2.4866	2.4866	3.8386	3.8386	1.4302	3.3526	2.1691	2.1691	2.7843	2.7843	1.1034	4.5028	2.6846	2.6846	4.1176	4.1176	1.9713
O7	1.4302	3.8386	3.8386	2.4866	2.4866	4.3443		4.9636	4.9636	2.8720	2.8720	5.7346	2.0023	4.0861	4.0861	2.7800	2.7800	4.5183	0.9736	5.1303	5.1303	3.1318	3.1318	5.9313
O8	3.8386	1.4302	3.8386	4.3443	2.4866	2.4866	4.9636		4.9636	5.7346	2.8720	2.8720	4.0861	2.0023	4.0861	4.5183	2.7800	2.7800	5.1303	0.9736	5.1303	5.9313	3.1318	3.1318
O9	3.8386	3.8386	1.4302	2.4866	4.3443	2.4866	4.9636	4.9636		2.8720	5.7346	2.8720	4.0861	4.0861	2.0023	2.7800	4.5183	2.7800	5.1303	5.1303	0.9736	3.1318	5.9313	3.1318
O10	2.4866	4.3443	2.4866	1.4302	3.8386	3.8386	2.8720	5.7346	2.8720		4.9636	4.9636	2.7800	4.5183	2.7800	2.0023	4.0861	4.0861	3.1318	5.9313	3.1318	0.9736	5.1303	5.1303
O11	2.4866	2.4866	4.3443	3.8386	1.4302	3.8386	2.8720	2.8720	5.7346	4.9636		4.9636	2.7800	2.7800	4.5183	4.0861	2.0023	4.0861	3.1318	3.1318	5.9313	5.1303	0.9736	5.1303
O12	4.3443	2.4866	2.4866	3.8386	3.8386	1.4302	5.7346	2.8720	2.8720	4.9636	4.9636		4.5183	2.7800	2.7800	4.0861	4.0861	2.0023	5.9313	3.1318	3.1318	5.1303	5.1303	0.9736
H13	1.1034	2.7843	2.7843	2.1691	2.1691	3.3526	2.0023	4.0861	4.0861	2.7800	2.7800	4.5183		2.5560	2.5560	3.0708	3.0708	3.9954	2.8267	4.5886	4.5886	2.5714	2.5714	4.4359
H14	2.7843	1.1034	2.7843	3.3526	2.1691	2.1691	4.0861	2.0023	4.0861	4.5183	2.7800	2.7800	2.5560		2.5560	3.9954	3.0708	3.0708	4.5886	2.8267	4.5886	4.4359	2.5714	2.5714
H15	2.7843	2.7843	1.1034	2.1691	3.3526	2.1691	4.0861	4.0861	2.0023	2.7800	4.5183	2.7800	2.5560	2.5560		3.0708	3.9954	3.0708	4.5886	4.5886	2.8267	2.5714	4.4359	2.5714
H16	2.1691	3.3526	2.1691	1.1034	2.7843	2.7843	2.7800	4.5183	2.7800	2.0023	4.0861	4.0861	3.0708	3.9954	3.0708		2.5560	2.5560	2.5714	4.4359	2.5714	2.8267	4.5886	4.5886
H17	2.1691	2.1691	3.3526	2.7843	1.1034	2.7843	2.7800	2.7800	4.5183	4.0861	2.0023	4.0861	3.0708	3.0708	3.9954	2.5560		2.5560	2.5714	2.5714	4.4359	4.5886	2.8267	4.5886
H18	3.3526	2.1691	2.1691	2.7843	2.7843	1.1034	4.5183	2.7800	2.7800	4.0861	4.0861	2.0023	3.9954	3.0708	3.0708	2.5560	2.5560		4.4359	2.5714	2.5714	4.5886	4.5886	2.8267
H19	1.9713	4.1176	4.1176	2.6846	2.6846	4.5028	0.9736	5.1303	5.1303	3.1318	3.1318	5.9313	2.8267	4.5886	4.5886	2.5714	2.5714	4.4359		5.1117	5.1117	3.6390	3.6390	6.2747
H20	4.1176	1.9713	4.1176	4.5028	2.6846	2.6846	5.1303	0.9736	5.1303	5.9313	3.1318	3.1318	4.5886	2.8267	4.5886	4.4359	2.5714	2.5714	5.1117		5.1117	6.2747	3.6390	3.6390
H21	4.1176	4.1176	1.9713	2.6846	4.5028	2.6846	5.1303	5.1303	0.9736	3.1318	5.9313	3.1318	4.5886	4.5886	2.8267	2.5714	4.4359	2.5714	5.1117	5.1117		3.6390	6.2747	3.6390
H22	2.6846	4.5028	2.6846	1.9713	4.1176	4.1176	3.1318	5.9313	3.1318	0.9736	5.1303	5.1303	2.5714	4.4359	2.5714	2.8267	4.5886	4.5886	3.6390	6.2747	3.6390		5.1117	5.1117
H23	2.6846	2.6846	4.5028	4.1176	1.9713	4.1176	3.1318	3.1318	5.9313	5.1303	0.9736	5.1303	2.5714	2.5714	4.4359	4.5886	2.8267	4.5886	3.6390	3.6390	6.2747	5.1117		5.1117
H24	4.5028	2.6846	2.6846	4.1176	4.1176	1.9713	5.9313	3.1318	3.1318	5.1303	5.1303	0.9736	4.4359	2.5714	2.5714	4.5886	4.5886	2.8267	6.2747	3.6390	3.6390	5.1117	5.1117

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.680	C1	C4	O10	112.803
C1	C4	H16	108.225	C1	C5	C2	110.680
C1	C5	O11	112.803	C1	C5	H17	108.225
C1	O7	H19	108.698	C2	C5	O11	112.803
C2	C5	H17	108.225	C2	C6	C3	110.680
C2	C6	O12	112.803	C2	C6	H18	108.225
C2	O8	H20	108.698	C3	C4	O10	112.803
C3	C4	H16	108.225	C3	C6	O12	112.803
C3	C6	H18	108.225	C3	O9	H21	108.698
C4	C1	C5	110.680	C4	C1	O7	112.803
C4	C1	H13	108.225	C4	C3	C6	110.680
C4	C3	O9	112.803	C4	C3	H15	108.225
C4	O10	H22	108.698	C5	C1	O7	112.803
C5	C1	H13	108.225	C5	C2	C6	110.680
C5	C2	O8	112.803	C5	C2	H14	108.225
C5	O11	H23	108.698	C6	C2	O8	112.803
C6	C2	H14	108.225	C6	C3	O9	112.803
C6	C3	H15	108.225	C6	O12	H24	108.698
O7	C1	H13	103.677	O8	C2	H14	103.677
O9	C3	H15	103.677	O10	C4	H16	103.677
O11	C5	H17	103.677	O12	C6	H18	103.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ 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	-0.305
8	O	-0.305
9	O	-0.305
10	O	-0.305
11	O	-0.305
12	O	-0.305
13	H	0.068
14	H	0.068
15	H	0.068
16	H	0.068
17	H	0.068
18	H	0.068
19	H	0.183
20	H	0.183
21	H	0.183
22	H	0.183
23	H	0.183
24	H	0.183

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	-84.997	0.000	0.000
y	0.000	-84.997	0.000
z	0.000	0.000	-57.467

Traceless
	x	y	z
x	-13.765	0.000	0.000
y	0.000	-13.765	0.000
z	0.000	0.000	27.531

Polar
3z²-r²	55.061
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	15.024	0.000	0.000
y	0.000	15.025	-0.000
z	0.000	-0.000	13.024

<r²> (average value of r²) Å²

<r²>	605.548
(<r²>)^1/2	24.608

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)