CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-686.650403
Energy at 298.15K
HF Energy	-686.650403
Nuclear repulsion energy	823.212881

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3684	3659	0.00
2	A_1g	2908	2888	0.00
3	A_1g	1380	1370	0.00
4	A_1g	1298	1290	0.00
5	A_1g	1131	1123	0.00
6	A_1g	973	966	0.00
7	A_1g	429	426	0.00
8	A_1g	111	110	0.00
9	A_1u	1267	1258	0.00
10	A_1u	972	965	0.00
11	A_1u	304	302	0.00
12	A_1u	110i	109i	0.00
13	A_2g	1137	1129	0.00
14	A_2g	620	615	0.00
15	A_2g	64i	63i	0.00
16	A_2u	3683	3658	58.95
17	A_2u	2941	2921	165.05
18	A_2u	1391	1382	18.72
19	A_2u	1232	1224	0.07
20	A_2u	1081	1074	22.16
21	A_2u	554	551	0.19
22	A_2u	223	222	19.15
23	E_g	3683	3657	0.00
23	E_g	3683	3657	0.00
24	E_g	2917	2897	0.00
24	E_g	2917	2897	0.00
25	E_g	1377	1368	0.00
25	E_g	1377	1368	0.00
26	E_g	1320	1311	0.00
26	E_g	1320	1311	0.00
27	E_g	1169	1161	0.00
27	E_g	1169	1161	0.00
28	E_g	1088	1081	0.00
28	E_g	1088	1081	0.00
29	E_g	974	967	0.00
29	E_g	974	967	0.00
30	E_g	397	394	0.00
30	E_g	397	394	0.00
31	E_g	365	362	0.00
31	E_g	365	362	0.00
32	E_g	276	274	0.00
32	E_g	276	274	0.00
33	E_g	42i	41i	0.00
33	E_g	42i	41i	0.00
34	E_u	3683	3658	24.46
34	E_u	3683	3658	24.46
35	E_u	2903	2883	1.81
35	E_u	2903	2883	1.82
36	E_u	1369	1359	122.91
36	E_u	1369	1359	122.91
37	E_u	1318	1309	27.12
37	E_u	1318	1309	27.12
38	E_u	1156	1148	115.22
38	E_u	1156	1148	115.22
39	E_u	1098	1090	87.57
39	E_u	1098	1090	87.58
40	E_u	953	946	239.08
40	E_u	953	946	239.07
41	E_u	610	605	4.94
41	E_u	610	605	4.94
42	E_u	300	298	58.00
42	E_u	300	298	58.00
43	E_u	130	129	246.39
43	E_u	130	129	246.40
44	E_u	64	64	17.21
44	E_u	64	64	17.21

Unscaled Zero Point Vibrational Energy (zpe) 40678.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 40398.1 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.03238	0.03238	0.01692

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	0.732	0.245
C2	0.000	-1.465	0.245
C3	1.268	0.732	0.245
C4	0.000	1.465	-0.245
C5	-1.268	-0.732	-0.245
C6	1.268	-0.732	-0.245
O7	-2.464	1.423	-0.077
O8	0.000	-2.845	-0.077
O9	2.464	1.423	-0.077
O10	0.000	2.845	0.077
O11	-2.464	-1.423	0.077
O12	2.464	-1.423	0.077
H13	-1.253	0.724	1.352
H14	0.000	-1.447	1.352
H15	1.253	0.724	1.352
H16	0.000	1.447	-1.352
H17	-1.253	-0.724	-1.352
H18	1.253	-0.724	-1.352
H19	-2.539	1.466	-1.046
H20	0.000	-2.932	-1.046
H21	2.539	1.466	-1.046
H22	0.000	2.932	1.046
H23	-2.539	-1.466	1.046
H24	2.539	-1.466	1.046

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		2.5366	2.5366	1.5442	1.5442	2.9697	1.4180	3.8095	3.8095	2.4703	2.4703	4.3132	1.1075	2.7542	2.7542	2.1610	2.1610	3.3210	1.9541	4.0865	4.0865	2.6624	2.6624	4.4687
C2	2.5366		2.5366	2.9697	1.5442	1.5442	3.8095	1.4180	3.8095	4.3132	2.4703	2.4703	2.7542	1.1075	2.7542	3.3210	2.1610	2.1610	4.0865	1.9541	4.0865	4.4687	2.6624	2.6624
C3	2.5366	2.5366		1.5442	2.9697	1.5442	3.8095	3.8095	1.4180	2.4703	4.3132	2.4703	2.7542	2.7542	1.1075	2.1610	3.3210	2.1610	4.0865	4.0865	1.9541	2.6624	4.4687	2.6624
C4	1.5442	2.9697	1.5442		2.5366	2.5366	2.4703	4.3132	2.4703	1.4180	3.8095	3.8095	2.1610	3.3210	2.1610	1.1075	2.7542	2.7542	2.6624	4.4687	2.6624	1.9541	4.0865	4.0865
C5	1.5442	1.5442	2.9697	2.5366		2.5366	2.4703	2.4703	4.3132	3.8095	1.4180	3.8095	2.1610	2.1610	3.3210	2.7542	1.1075	2.7542	2.6624	2.6624	4.4687	4.0865	1.9541	4.0865
C6	2.9697	1.5442	1.5442	2.5366	2.5366		4.3132	2.4703	2.4703	3.8095	3.8095	1.4180	3.3210	2.1610	2.1610	2.7542	2.7542	1.1075	4.4687	2.6624	2.6624	4.0865	4.0865	1.9541
O7	1.4180	3.8095	3.8095	2.4703	2.4703	4.3132		4.9284	4.9284	2.8496	2.8496	5.6930	1.9993	4.0438	4.0438	2.7746	2.7746	4.4781	0.9725	5.0963	5.0963	3.1001	3.1001	5.8854
O8	3.8095	1.4180	3.8095	4.3132	2.4703	2.4703	4.9284		4.9284	5.6930	2.8496	2.8496	4.0438	1.9993	4.0438	4.4781	2.7746	2.7746	5.0963	0.9725	5.0963	5.8854	3.1001	3.1001
O9	3.8095	3.8095	1.4180	2.4703	4.3132	2.4703	4.9284	4.9284		2.8496	5.6930	2.8496	4.0438	4.0438	1.9993	2.7746	4.4781	2.7746	5.0963	5.0963	0.9725	3.1001	5.8854	3.1001
O10	2.4703	4.3132	2.4703	1.4180	3.8095	3.8095	2.8496	5.6930	2.8496		4.9284	4.9284	2.7746	4.4781	2.7746	1.9993	4.0438	4.0438	3.1001	5.8854	3.1001	0.9725	5.0963	5.0963
O11	2.4703	2.4703	4.3132	3.8095	1.4180	3.8095	2.8496	2.8496	5.6930	4.9284		4.9284	2.7746	2.7746	4.4781	4.0438	1.9993	4.0438	3.1001	3.1001	5.8854	5.0963	0.9725	5.0963
O12	4.3132	2.4703	2.4703	3.8095	3.8095	1.4180	5.6930	2.8496	2.8496	4.9284	4.9284		4.4781	2.7746	2.7746	4.0438	4.0438	1.9993	5.8854	3.1001	3.1001	5.0963	5.0963	0.9725
H13	1.1075	2.7542	2.7542	2.1610	2.1610	3.3210	1.9993	4.0438	4.0438	2.7746	2.7746	4.4781		2.5069	2.5069	3.0672	3.0672	3.9614	2.8202	4.5479	4.5479	2.5575	2.5575	4.3899
H14	2.7542	1.1075	2.7542	3.3210	2.1610	2.1610	4.0438	1.9993	4.0438	4.4781	2.7746	2.7746	2.5069		2.5069	3.9614	3.0672	3.0672	4.5479	2.8202	4.5479	4.3899	2.5575	2.5575
H15	2.7542	2.7542	1.1075	2.1610	3.3210	2.1610	4.0438	4.0438	1.9993	2.7746	4.4781	2.7746	2.5069	2.5069		3.0672	3.9614	3.0672	4.5479	4.5479	2.8202	2.5575	4.3899	2.5575
H16	2.1610	3.3210	2.1610	1.1075	2.7542	2.7542	2.7746	4.4781	2.7746	1.9993	4.0438	4.0438	3.0672	3.9614	3.0672		2.5069	2.5069	2.5575	4.3899	2.5575	2.8202	4.5479	4.5479
H17	2.1610	2.1610	3.3210	2.7542	1.1075	2.7542	2.7746	2.7746	4.4781	4.0438	1.9993	4.0438	3.0672	3.0672	3.9614	2.5069		2.5069	2.5575	2.5575	4.3899	4.5479	2.8202	4.5479
H18	3.3210	2.1610	2.1610	2.7542	2.7542	1.1075	4.4781	2.7746	2.7746	4.0438	4.0438	1.9993	3.9614	3.0672	3.0672	2.5069	2.5069		4.3899	2.5575	2.5575	4.5479	4.5479	2.8202
H19	1.9541	4.0865	4.0865	2.6624	2.6624	4.4687	0.9725	5.0963	5.0963	3.1001	3.1001	5.8854	2.8202	4.5479	4.5479	2.5575	2.5575	4.3899		5.0780	5.0780	3.6014	3.6014	6.2255
H20	4.0865	1.9541	4.0865	4.4687	2.6624	2.6624	5.0963	0.9725	5.0963	5.8854	3.1001	3.1001	4.5479	2.8202	4.5479	4.3899	2.5575	2.5575	5.0780		5.0780	6.2255	3.6014	3.6014
H21	4.0865	4.0865	1.9541	2.6624	4.4687	2.6624	5.0963	5.0963	0.9725	3.1001	5.8854	3.1001	4.5479	4.5479	2.8202	2.5575	4.3899	2.5575	5.0780	5.0780		3.6014	6.2255	3.6014
H22	2.6624	4.4687	2.6624	1.9541	4.0865	4.0865	3.1001	5.8854	3.1001	0.9725	5.0963	5.0963	2.5575	4.3899	2.5575	2.8202	4.5479	4.5479	3.6014	6.2255	3.6014		5.0780	5.0780
H23	2.6624	2.6624	4.4687	4.0865	1.9541	4.0865	3.1001	3.1001	5.8854	5.0963	0.9725	5.0963	2.5575	2.5575	4.3899	4.5479	2.8202	4.5479	3.6014	3.6014	6.2255	5.0780		5.0780
H24	4.4687	2.6624	2.6624	4.0865	4.0865	1.9541	5.8854	3.1001	3.1001	5.0963	5.0963	0.9725	4.3899	2.5575	2.5575	4.5479	4.5479	2.8202	6.2255	3.6014	3.6014	5.0780	5.0780

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.440	C1	C4	O10	112.944
C1	C4	H16	108.039	C1	C5	C2	110.440
C1	C5	O11	112.944	C1	C5	H17	108.039
C1	O7	H19	108.219	C2	C5	O11	112.944
C2	C5	H17	108.039	C2	C6	C3	110.440
C2	C6	O12	112.944	C2	C6	H18	108.039
C2	O8	H20	108.219	C3	C4	O10	112.944
C3	C4	H16	108.039	C3	C6	O12	112.944
C3	C6	H18	108.039	C3	O9	H21	108.219
C4	C1	C5	110.440	C4	C1	O7	112.944
C4	C1	H13	108.039	C4	C3	C6	110.440
C4	C3	O9	112.944	C4	C3	H15	108.039
C4	O10	H22	108.219	C5	C1	O7	112.944
C5	C1	H13	108.039	C5	C2	C6	110.440
C5	C2	O8	112.944	C5	C2	H14	108.039
C5	O11	H23	108.219	C6	C2	O8	112.944
C6	C2	H14	108.039	C6	C3	O9	112.944
C6	C3	H15	108.039	C6	O12	H24	108.219
O7	C1	H13	104.010	O8	C2	H14	104.010
O9	C3	H15	104.010	O10	C4	H16	104.010
O11	C5	H17	104.010	O12	C6	H18	104.010

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.028
2	C	0.028
3	C	0.028
4	C	0.028
5	C	0.028
6	C	0.028
7	O	-0.283
8	O	-0.283
9	O	-0.283
10	O	-0.283
11	O	-0.283
12	O	-0.283
13	H	0.069
14	H	0.069
15	H	0.069
16	H	0.069
17	H	0.069
18	H	0.069
19	H	0.185
20	H	0.185
21	H	0.185
22	H	0.185
23	H	0.185
24	H	0.185

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	-83.708	0.000	0.000
y	0.000	-83.708	0.000
z	0.000	0.000	-57.287

Traceless
	x	y	z
x	-13.210	0.000	0.000
y	0.000	-13.210	0.000
z	0.000	0.000	26.421

Polar
3z²-r²	52.842
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	14.906	0.000	0.000
y	0.000	14.906	0.000
z	0.000	0.000	12.989

<r²> (average value of r²) Å²

<r²>	596.743
(<r²>)^1/2	24.428

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)