CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-685.374591
Energy at 298.15K
HF Energy	-683.365357
Nuclear repulsion energy	827.027901

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3901	3676	0.00
2	A_1g	3072	2895	0.00
3	A_1g	1465	1381	0.00
4	A_1g	1357	1279	0.00
5	A_1g	1226	1155	0.00
6	A_1g	1035	975	0.00
7	A_1g	455	429	0.00
8	A_1g	122	115	0.00
9	A_1u	1393	1313	0.00
10	A_1u	1084	1021	0.00
11	A_1u	324	306	0.00
12	A_1u	121i	114i	0.00
13	A_2g	1215	1145	0.00
14	A_2g	654	616	0.00
15	A_2g	141i	133i	0.00
16	A_2u	3900	3675	112.14
17	A_2u	3102	2923	147.44
18	A_2u	1469	1384	18.39
19	A_2u	1297	1222	0.47
20	A_2u	1161	1094	29.36
21	A_2u	585	551	0.16
22	A_2u	239	225	31.39
23	E_g	3900	3675	0.00
23	E_g	3900	3675	0.00
24	E_g	3080	2902	0.00
24	E_g	3080	2902	0.00
25	E_g	1455	1371	0.00
25	E_g	1455	1371	0.00
26	E_g	1436	1353	0.00
26	E_g	1436	1353	0.00
27	E_g	1224	1153	0.00
27	E_g	1224	1153	0.00
28	E_g	1189	1120	0.00
28	E_g	1189	1120	0.00
29	E_g	1048	988	0.00
29	E_g	1048	988	0.00
30	E_g	417	393	0.00
30	E_g	417	393	0.00
31	E_g	388	366	0.00
31	E_g	388	366	0.00
32	E_g	292	275	0.00
32	E_g	292	275	0.00
33	E_g	63i	59i	0.00
33	E_g	63i	59i	0.00
34	E_u	3900	3675	34.25
34	E_u	3900	3675	34.25
35	E_u	3067	2890	2.70
35	E_u	3067	2890	2.70
36	E_u	1457	1373	94.84
36	E_u	1457	1373	94.86
37	E_u	1396	1316	49.76
37	E_u	1396	1316	49.77
38	E_u	1227	1156	154.38
38	E_u	1227	1156	154.35
39	E_u	1183	1115	14.67
39	E_u	1183	1115	14.69
40	E_u	1017	958	253.29
40	E_u	1017	958	253.28
41	E_u	644	607	3.35
41	E_u	644	607	3.35
42	E_u	315	297	54.75
42	E_u	315	297	54.76
43	E_u	112	106	283.80
43	E_u	112	106	284.25
44	E_u	65	61	83.70
44	E_u	65	61	84.11

Unscaled Zero Point Vibrational Energy (zpe) 43145.4 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 40655.9 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 CCD/6-31+G**

A	B	C
0.03269	0.03269	0.01710

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

Geometric Data calculated at CCD/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.244
C2	0.000	-1.458	0.244
C3	1.263	0.729	0.244
C4	0.000	1.458	-0.244
C5	-1.263	-0.729	-0.244
C6	1.263	-0.729	-0.244
O7	-2.450	1.415	-0.095
O8	0.000	-2.829	-0.095
O9	2.450	1.415	-0.095
O10	0.000	2.829	0.095
O11	-2.450	-1.415	0.095
O12	2.450	-1.415	0.095
H13	-1.260	0.728	1.343
H14	0.000	-1.455	1.343
H15	1.260	0.728	1.343
H16	0.000	1.455	-1.343
H17	-1.260	-0.728	-1.343
H18	1.260	-0.728	-1.343
H19	-2.533	1.463	-1.054
H20	0.000	-2.925	-1.054
H21	2.533	1.463	-1.054
H22	0.000	2.925	1.054
H23	-2.533	-1.463	1.054
H24	2.533	-1.463	1.054

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		2.5252	2.5252	1.5377	1.5377	2.9565	1.4128	3.7909	3.7909	2.4553	2.4553	4.2900	1.0982	2.7515	2.7515	2.1541	2.1541	3.3173	1.9592	4.0784	4.0784	2.6596	2.6596	4.4574
C2	2.5252		2.5252	2.9565	1.5377	1.5377	3.7909	1.4128	3.7909	4.2900	2.4553	2.4553	2.7515	1.0982	2.7515	3.3173	2.1541	2.1541	4.0784	1.9592	4.0784	4.4574	2.6596	2.6596
C3	2.5252	2.5252		1.5377	2.9565	1.5377	3.7909	3.7909	1.4128	2.4553	4.2900	2.4553	2.7515	2.7515	1.0982	2.1541	3.3173	2.1541	4.0784	4.0784	1.9592	2.6596	4.4574	2.6596
C4	1.5377	2.9565	1.5377		2.5252	2.5252	2.4553	4.2900	2.4553	1.4128	3.7909	3.7909	2.1541	3.3173	2.1541	1.0982	2.7515	2.7515	2.6596	4.4574	2.6596	1.9592	4.0784	4.0784
C5	1.5377	1.5377	2.9565	2.5252		2.5252	2.4553	2.4553	4.2900	3.7909	1.4128	3.7909	2.1541	2.1541	3.3173	2.7515	1.0982	2.7515	2.6596	2.6596	4.4574	4.0784	1.9592	4.0784
C6	2.9565	1.5377	1.5377	2.5252	2.5252		4.2900	2.4553	2.4553	3.7909	3.7909	1.4128	3.3173	2.1541	2.1541	2.7515	2.7515	1.0982	4.4574	2.6596	2.6596	4.0784	4.0784	1.9592
O7	1.4128	3.7909	3.7909	2.4553	2.4553	4.2900		4.9008	4.9008	2.8358	2.8358	5.6621	1.9884	4.0381	4.0381	2.7502	2.7502	4.4628	0.9640	5.0755	5.0755	3.0992	3.0992	5.8683
O8	3.7909	1.4128	3.7909	4.2900	2.4553	2.4553	4.9008		4.9008	5.6621	2.8358	2.8358	4.0381	1.9884	4.0381	4.4628	2.7502	2.7502	5.0755	0.9640	5.0755	5.8683	3.0992	3.0992
O9	3.7909	3.7909	1.4128	2.4553	4.2900	2.4553	4.9008	4.9008		2.8358	5.6621	2.8358	4.0381	4.0381	1.9884	2.7502	4.4628	2.7502	5.0755	5.0755	0.9640	3.0992	5.8683	3.0992
O10	2.4553	4.2900	2.4553	1.4128	3.7909	3.7909	2.8358	5.6621	2.8358		4.9008	4.9008	2.7502	4.4628	2.7502	1.9884	4.0381	4.0381	3.0992	5.8683	3.0992	0.9640	5.0755	5.0755
O11	2.4553	2.4553	4.2900	3.7909	1.4128	3.7909	2.8358	2.8358	5.6621	4.9008		4.9008	2.7502	2.7502	4.4628	4.0381	1.9884	4.0381	3.0992	3.0992	5.8683	5.0755	0.9640	5.0755
O12	4.2900	2.4553	2.4553	3.7909	3.7909	1.4128	5.6621	2.8358	2.8358	4.9008	4.9008		4.4628	2.7502	2.7502	4.0381	4.0381	1.9884	5.8683	3.0992	3.0992	5.0755	5.0755	0.9640
H13	1.0982	2.7515	2.7515	2.1541	2.1541	3.3173	1.9884	4.0381	4.0381	2.7502	2.7502	4.4628		2.5205	2.5205	3.0541	3.0541	3.9599	2.8113	4.5470	4.5470	2.5499	2.5499	4.3901
H14	2.7515	1.0982	2.7515	3.3173	2.1541	2.1541	4.0381	1.9884	4.0381	4.4628	2.7502	2.7502	2.5205		2.5205	3.9599	3.0541	3.0541	4.5470	2.8113	4.5470	4.3901	2.5499	2.5499
H15	2.7515	2.7515	1.0982	2.1541	3.3173	2.1541	4.0381	4.0381	1.9884	2.7502	4.4628	2.7502	2.5205	2.5205		3.0541	3.9599	3.0541	4.5470	4.5470	2.8113	2.5499	4.3901	2.5499
H16	2.1541	3.3173	2.1541	1.0982	2.7515	2.7515	2.7502	4.4628	2.7502	1.9884	4.0381	4.0381	3.0541	3.9599	3.0541		2.5205	2.5205	2.5499	4.3901	2.5499	2.8113	4.5470	4.5470
H17	2.1541	2.1541	3.3173	2.7515	1.0982	2.7515	2.7502	2.7502	4.4628	4.0381	1.9884	4.0381	3.0541	3.0541	3.9599	2.5205		2.5205	2.5499	2.5499	4.3901	4.5470	2.8113	4.5470
H18	3.3173	2.1541	2.1541	2.7515	2.7515	1.0982	4.4628	2.7502	2.7502	4.0381	4.0381	1.9884	3.9599	3.0541	3.0541	2.5205	2.5205		4.3901	2.5499	2.5499	4.5470	4.5470	2.8113
H19	1.9592	4.0784	4.0784	2.6596	2.6596	4.4574	0.9640	5.0755	5.0755	3.0992	3.0992	5.8683	2.8113	4.5470	4.5470	2.5499	2.5499	4.3901		5.0669	5.0669	3.6054	3.6054	6.2188
H20	4.0784	1.9592	4.0784	4.4574	2.6596	2.6596	5.0755	0.9640	5.0755	5.8683	3.0992	3.0992	4.5470	2.8113	4.5470	4.3901	2.5499	2.5499	5.0669		5.0669	6.2188	3.6054	3.6054
H21	4.0784	4.0784	1.9592	2.6596	4.4574	2.6596	5.0755	5.0755	0.9640	3.0992	5.8683	3.0992	4.5470	4.5470	2.8113	2.5499	4.3901	2.5499	5.0669	5.0669		3.6054	6.2188	3.6054
H22	2.6596	4.4574	2.6596	1.9592	4.0784	4.0784	3.0992	5.8683	3.0992	0.9640	5.0755	5.0755	2.5499	4.3901	2.5499	2.8113	4.5470	4.5470	3.6054	6.2188	3.6054		5.0669	5.0669
H23	2.6596	2.6596	4.4574	4.0784	1.9592	4.0784	3.0992	3.0992	5.8683	5.0755	0.9640	5.0755	2.5499	2.5499	4.3901	4.5470	2.8113	4.5470	3.6054	3.6054	6.2188	5.0669		5.0669
H24	4.4574	2.6596	2.6596	4.0784	4.0784	1.9592	5.8683	3.0992	3.0992	5.0755	5.0755	0.9640	4.3901	2.5499	2.5499	4.5470	4.5470	2.8113	6.2188	3.6054	3.6054	5.0669	5.0669

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.391	C1	C4	O10	112.580
C1	C4	H16	108.465	C1	C5	C2	110.391
C1	C5	O11	112.580	C1	C5	H17	108.465
C1	O7	H19	109.590	C2	C5	O11	112.580
C2	C5	H17	108.465	C2	C6	C3	110.391
C2	C6	O12	112.580	C2	C6	H18	108.465
C2	O8	H20	109.590	C3	C4	O10	112.580
C3	C4	H16	108.465	C3	C6	O12	112.580
C3	C6	H18	108.465	C3	O9	H21	109.590
C4	C1	C5	110.391	C4	C1	O7	112.580
C4	C1	H13	108.465	C4	C3	C6	110.391
C4	C3	O9	112.580	C4	C3	H15	108.465
C4	O10	H22	109.590	C5	C1	O7	112.580
C5	C1	H13	108.465	C5	C2	C6	110.391
C5	C2	O8	112.580	C5	C2	H14	108.465
C5	O11	H23	109.590	C6	C2	O8	112.580
C6	C2	H14	108.465	C6	C3	O9	112.580
C6	C3	H15	108.465	C6	O12	H24	109.590
O7	C1	H13	104.019	O8	C2	H14	104.019
O9	C3	H15	104.019	O10	C4	H16	104.019
O11	C5	H17	104.019	O12	C6	H18	104.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)