CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-680.825539
Energy at 298.15K
HF Energy	-679.496761
Nuclear repulsion energy	813.620520

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3470	3363	0.00
2	A_1g	3007	2915	0.00
3	A_1g	1444	1399	0.00
4	A_1g	1382	1340	0.00
5	A_1g	1145	1110	0.00
6	A_1g	1004	973	0.00
7	A_1g	429	416	0.00
8	A_1g	123	119	0.00
9	A_1u	1372	1330	0.00
10	A_1u	1012	980	0.00
11	A_1u	311	301	0.00
12	A_1u	125	121	0.00
13	A_2g	1222	1185	0.00
14	A_2g	618	599	0.00
15	A_2g	73i	71i	0.00
16	A_2u	3470	3363	0.01
17	A_2u	3040	2947	115.55
18	A_2u	1455	1411	53.76
19	A_2u	1324	1283	0.65
20	A_2u	1094	1060	24.84
21	A_2u	562	544	0.09
22	A_2u	217	210	28.75
23	E_g	3470	3363	0.00
23	E_g	3470	3363	0.00
24	E_g	3015	2922	0.00
24	E_g	3015	2922	0.00
25	E_g	1444	1400	0.00
25	E_g	1444	1400	0.00
26	E_g	1411	1367	0.00
26	E_g	1411	1367	0.00
27	E_g	1254	1216	0.00
27	E_g	1254	1216	0.00
28	E_g	1107	1073	0.00
28	E_g	1107	1073	0.00
29	E_g	963	933	0.00
29	E_g	963	933	0.00
30	E_g	395	383	0.00
30	E_g	395	383	0.00
31	E_g	372	361	0.00
31	E_g	372	361	0.00
32	E_g	293	284	0.00
32	E_g	293	284	0.00
33	E_g	110	107	0.00
33	E_g	110	106	0.00
34	E_u	3469	3363	8.46
34	E_u	3469	3363	8.46
35	E_u	3001	2908	0.05
35	E_u	3001	2908	0.05
36	E_u	1426	1383	87.96
36	E_u	1426	1383	88.03
37	E_u	1411	1367	46.81
37	E_u	1411	1367	46.83
38	E_u	1226	1188	72.76
38	E_u	1226	1188	72.69
39	E_u	1118	1084	52.21
39	E_u	1118	1084	52.22
40	E_u	943	913	207.34
40	E_u	943	913	207.23
41	E_u	618	599	6.45
41	E_u	618	599	6.43
42	E_u	283	274	106.15
42	E_u	283	274	106.01
43	E_u	183	178	330.54
43	E_u	183	178	330.54
44	E_u	76	74	12.37
44	E_u	76	73	12.56

Unscaled Zero Point Vibrational Energy (zpe) 41463.0 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 40186.0 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 QCISD/3-21G

A	B	C
0.03169	0.03169	0.01655

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

Geometric Data calculated at QCISD/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.260
C2	0.000	-1.459	0.260
C3	1.264	0.730	0.260
C4	0.000	1.459	-0.260
C5	-1.264	-0.730	-0.260
C6	1.264	-0.730	-0.260
O7	-2.499	1.443	-0.040
O8	0.000	-2.886	-0.040
O9	2.499	1.443	-0.040
O10	0.000	2.886	0.040
O11	-2.499	-1.443	0.040
O12	2.499	-1.443	0.040
H13	-1.231	0.711	1.362
H14	0.000	-1.421	1.362
H15	1.231	0.711	1.362
H16	0.000	1.421	-1.362
H17	-1.231	-0.711	-1.362
H18	1.231	-0.711	-1.362
H19	-2.586	1.493	-1.030
H20	0.000	-2.986	-1.030
H21	2.586	1.493	-1.030
H22	0.000	2.986	1.030
H23	-2.586	-1.493	1.030
H24	2.586	-1.493	1.030

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		2.5271	2.5271	1.5487	1.5487	2.9639	1.4582	3.8416	3.8416	2.5090	2.5090	4.3506	1.1033	2.7272	2.7272	2.1694	2.1694	3.3056	1.9986	4.1308	4.1308	2.6983	2.6983	4.5111
C2	2.5271		2.5271	2.9639	1.5487	1.5487	3.8416	1.4582	3.8416	4.3506	2.5090	2.5090	2.7272	1.1033	2.7272	3.3056	2.1694	2.1694	4.1308	1.9986	4.1308	4.5111	2.6983	2.6983
C3	2.5271	2.5271		1.5487	2.9639	1.5487	3.8416	3.8416	1.4582	2.5090	4.3506	2.5090	2.7272	2.7272	1.1033	2.1694	3.3056	2.1694	4.1308	4.1308	1.9986	2.6983	4.5111	2.6983
C4	1.5487	2.9639	1.5487		2.5271	2.5271	2.5090	4.3506	2.5090	1.4582	3.8416	3.8416	2.1694	3.3056	2.1694	1.1033	2.7272	2.7272	2.6983	4.5111	2.6983	1.9986	4.1308	4.1308
C5	1.5487	1.5487	2.9639	2.5271		2.5271	2.5090	2.5090	4.3506	3.8416	1.4582	3.8416	2.1694	2.1694	3.3056	2.7272	1.1033	2.7272	2.6983	2.6983	4.5111	4.1308	1.9986	4.1308
C6	2.9639	1.5487	1.5487	2.5271	2.5271		4.3506	2.5090	2.5090	3.8416	3.8416	1.4582	3.3056	2.1694	2.1694	2.7272	2.7272	1.1033	4.5111	2.6983	2.6983	4.1308	4.1308	1.9986
O7	1.4582	3.8416	3.8416	2.5090	2.5090	4.3506		4.9987	4.9987	2.8871	2.8871	5.7726	2.0280	4.0518	4.0518	2.8277	2.8277	4.5056	0.9948	5.1809	5.1809	3.1260	3.1260	5.9686
O8	3.8416	1.4582	3.8416	4.3506	2.5090	2.5090	4.9987		4.9987	5.7726	2.8871	2.8871	4.0518	2.0280	4.0518	4.5056	2.8277	2.8277	5.1809	0.9948	5.1809	5.9686	3.1260	3.1260
O9	3.8416	3.8416	1.4582	2.5090	4.3506	2.5090	4.9987	4.9987		2.8871	5.7726	2.8871	4.0518	4.0518	2.0280	2.8277	4.5056	2.8277	5.1809	5.1809	0.9948	3.1260	5.9686	3.1260
O10	2.5090	4.3506	2.5090	1.4582	3.8416	3.8416	2.8871	5.7726	2.8871		4.9987	4.9987	2.8277	4.5056	2.8277	2.0280	4.0518	4.0518	3.1260	5.9686	3.1260	0.9948	5.1809	5.1809
O11	2.5090	2.5090	4.3506	3.8416	1.4582	3.8416	2.8871	2.8871	5.7726	4.9987		4.9987	2.8277	2.8277	4.5056	4.0518	2.0280	4.0518	3.1260	3.1260	5.9686	5.1809	0.9948	5.1809
O12	4.3506	2.5090	2.5090	3.8416	3.8416	1.4582	5.7726	2.8871	2.8871	4.9987	4.9987		4.5056	2.8277	2.8277	4.0518	4.0518	2.0280	5.9686	3.1260	3.1260	5.1809	5.1809	0.9948
H13	1.1033	2.7272	2.7272	2.1694	2.1694	3.3056	2.0280	4.0518	4.0518	2.8277	2.8277	4.5056		2.4615	2.4615	3.0732	3.0732	3.9374	2.8585	4.5718	4.5718	2.6082	2.6082	4.4196
H14	2.7272	1.1033	2.7272	3.3056	2.1694	2.1694	4.0518	2.0280	4.0518	4.5056	2.8277	2.8277	2.4615		2.4615	3.9374	3.0732	3.0732	4.5718	2.8585	4.5718	4.4196	2.6082	2.6082
H15	2.7272	2.7272	1.1033	2.1694	3.3056	2.1694	4.0518	4.0518	2.0280	2.8277	4.5056	2.8277	2.4615	2.4615		3.0732	3.9374	3.0732	4.5718	4.5718	2.8585	2.6082	4.4196	2.6082
H16	2.1694	3.3056	2.1694	1.1033	2.7272	2.7272	2.8277	4.5056	2.8277	2.0280	4.0518	4.0518	3.0732	3.9374	3.0732		2.4615	2.4615	2.6082	4.4196	2.6082	2.8585	4.5718	4.5718
H17	2.1694	2.1694	3.3056	2.7272	1.1033	2.7272	2.8277	2.8277	4.5056	4.0518	2.0280	4.0518	3.0732	3.0732	3.9374	2.4615		2.4615	2.6082	2.6082	4.4196	4.5718	2.8585	4.5718
H18	3.3056	2.1694	2.1694	2.7272	2.7272	1.1033	4.5056	2.8277	2.8277	4.0518	4.0518	2.0280	3.9374	3.0732	3.0732	2.4615	2.4615		4.4196	2.6082	2.6082	4.5718	4.5718	2.8585
H19	1.9986	4.1308	4.1308	2.6983	2.6983	4.5111	0.9948	5.1809	5.1809	3.1260	3.1260	5.9686	2.8585	4.5718	4.5718	2.6082	2.6082	4.4196		5.1717	5.1717	3.6273	3.6273	6.3170
H20	4.1308	1.9986	4.1308	4.5111	2.6983	2.6983	5.1809	0.9948	5.1809	5.9686	3.1260	3.1260	4.5718	2.8585	4.5718	4.4196	2.6082	2.6082	5.1717		5.1717	6.3170	3.6273	3.6273
H21	4.1308	4.1308	1.9986	2.6983	4.5111	2.6983	5.1809	5.1809	0.9948	3.1260	5.9686	3.1260	4.5718	4.5718	2.8585	2.6082	4.4196	2.6082	5.1717	5.1717		3.6273	6.3170	3.6273
H22	2.6983	4.5111	2.6983	1.9986	4.1308	4.1308	3.1260	5.9686	3.1260	0.9948	5.1809	5.1809	2.6082	4.4196	2.6082	2.8585	4.5718	4.5718	3.6273	6.3170	3.6273		5.1717	5.1717
H23	2.6983	2.6983	4.5111	4.1308	1.9986	4.1308	3.1260	3.1260	5.9686	5.1809	0.9948	5.1809	2.6082	2.6082	4.4196	4.5718	2.8585	4.5718	3.6273	3.6273	6.3170	5.1717		5.1717
H24	4.5111	2.6983	2.6983	4.1308	4.1308	1.9986	5.9686	3.1260	3.1260	5.1809	5.1809	0.9948	4.4196	2.6082	2.6082	4.5718	4.5718	2.8585	6.3170	3.6273	3.6273	5.1717	5.1717

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.343	C1	C4	O10	113.079
C1	C4	H16	108.607	C1	C5	C2	109.343
C1	C5	O11	113.079	C1	C5	H17	108.607
C1	O7	H19	107.628	C2	C5	O11	113.079
C2	C5	H17	108.607	C2	C6	C3	109.343
C2	C6	O12	113.079	C2	C6	H18	108.607
C2	O8	H20	107.628	C3	C4	O10	113.079
C3	C4	H16	108.607	C3	C6	O12	113.079
C3	C6	H18	108.607	C3	O9	H21	107.628
C4	C1	C5	109.343	C4	C1	O7	113.079
C4	C1	H13	108.607	C4	C3	C6	109.343
C4	C3	O9	113.079	C4	C3	H15	108.607
C4	O10	H22	107.628	C5	C1	O7	113.079
C5	C1	H13	108.607	C5	C2	C6	109.343
C5	C2	O8	113.079	C5	C2	H14	108.607
C5	O11	H23	107.628	C6	C2	O8	113.079
C6	C2	H14	108.607	C6	C3	O9	113.079
C6	C3	H15	108.607	C6	O12	H24	107.628
O7	C1	H13	103.832	O8	C2	H14	103.832
O9	C3	H15	103.832	O10	C4	H16	103.832
O11	C5	H17	103.832	O12	C6	H18	103.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)