CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-135.810821
Energy at 298.15K
HF Energy	-134.029494
Nuclear repulsion energy	457.012570

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3774	3583	0.00
2	A_1g	3073	2918	0.00
3	A_1g	1448	1375	0.00
4	A_1g	1336	1269	0.00
5	A_1g	1200	1140	0.00
6	A_1g	1021	970	0.00
7	A_1g	443	421	0.00
8	A_1g	118	112	0.00
9	A_1u	1374	1305	0.00
10	A_1u	1060	1007	0.00
11	A_1u	319	303	0.00
12	A_1u	118i	112i	0.00
13	A_2g	1184	1124	0.00
14	A_2g	635	603	0.00
15	A_2g	76i	72i	0.00
16	A_2u	3773	3582	100.23
17	A_2u	3099	2942	184.02
18	A_2u	1456	1382	28.53
19	A_2u	1278	1213	2.44
20	A_2u	1137	1080	31.53
21	A_2u	568	540	0.23
22	A_2u	229	217	29.32
23	E_g	3772	3582	0.00
23	E_g	3772	3582	0.00
24	E_g	3079	2924	0.00
24	E_g	3079	2924	0.00
25	E_g	1440	1367	0.00
25	E_g	1440	1367	0.00
26	E_g	1416	1345	0.00
26	E_g	1416	1345	0.00
27	E_g	1211	1150	0.00
27	E_g	1211	1150	0.00
28	E_g	1163	1104	0.00
28	E_g	1163	1104	0.00
29	E_g	1023	971	0.00
29	E_g	1023	971	0.00
30	E_g	412	391	0.00
30	E_g	412	391	0.00
31	E_g	368	349	0.00
31	E_g	368	349	0.00
32	E_g	288	273	0.00
32	E_g	288	273	0.00
33	E_g	67i	64i	0.00
33	E_g	67i	64i	0.00
34	E_u	3773	3582	31.00
34	E_u	3773	3582	31.00
35	E_u	3068	2912	3.74
35	E_u	3068	2912	3.74
36	E_u	1428	1356	162.19
36	E_u	1428	1356	162.19
37	E_u	1365	1296	22.59
37	E_u	1365	1296	22.59
38	E_u	1206	1145	155.91
38	E_u	1206	1145	155.91
39	E_u	1162	1103	15.73
39	E_u	1162	1103	15.73
40	E_u	991	941	258.77
40	E_u	991	941	258.77
41	E_u	622	590	5.54
41	E_u	622	590	5.54
42	E_u	308	292	74.85
42	E_u	308	292	74.85
43	E_u	128	122	294.46
43	E_u	128	122	294.46
44	E_u	60	57	43.14
44	E_u	60	57	43.14

Unscaled Zero Point Vibrational Energy (zpe) 42380.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40236.0 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 MP2/CEP-31G*

A	B	C
0.03213	0.03213	0.01679

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	0.732	0.257
C2	0.000	-1.463	0.257
C3	1.267	0.732	0.257
C4	0.000	1.463	-0.257
C5	-1.267	-0.732	-0.257
C6	1.267	-0.732	-0.257
O7	-2.477	1.430	-0.047
O8	0.000	-2.860	-0.047
O9	2.477	1.430	-0.047
O10	0.000	2.860	0.047
O11	-2.477	-1.430	0.047
O12	2.477	-1.430	0.047
H13	-1.244	0.718	1.367
H14	0.000	-1.436	1.367
H15	1.244	0.718	1.367
H16	0.000	1.436	-1.367
H17	-1.244	-0.718	-1.367
H18	1.244	-0.718	-1.367
H19	-2.557	1.476	-1.021
H20	0.000	-2.953	-1.021
H21	2.557	1.476	-1.021
H22	0.000	2.953	1.021
H23	-2.557	-1.476	1.021
H24	2.557	-1.476	1.021

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		2.5342	2.5342	1.5510	1.5510	2.9712	1.4293	3.8204	3.8204	2.4858	2.4858	4.3280	1.1098	2.7450	2.7450	2.1770	2.1770	3.3231	1.9627	4.1003	4.1003	2.6686	2.6686	4.4813
C2	2.5342		2.5342	2.9712	1.5510	1.5510	3.8204	1.4293	3.8204	4.3280	2.4858	2.4858	2.7450	1.1098	2.7450	3.3231	2.1770	2.1770	4.1003	1.9627	4.1003	4.4813	2.6686	2.6686
C3	2.5342	2.5342		1.5510	2.9712	1.5510	3.8204	3.8204	1.4293	2.4858	4.3280	2.4858	2.7450	2.7450	1.1098	2.1770	3.3231	2.1770	4.1003	4.1003	1.9627	2.6686	4.4813	2.6686
C4	1.5510	2.9712	1.5510		2.5342	2.5342	2.4858	4.3280	2.4858	1.4293	3.8204	3.8204	2.1770	3.3231	2.1770	1.1098	2.7450	2.7450	2.6686	4.4813	2.6686	1.9627	4.1003	4.1003
C5	1.5510	1.5510	2.9712	2.5342		2.5342	2.4858	2.4858	4.3280	3.8204	1.4293	3.8204	2.1770	2.1770	3.3231	2.7450	1.1098	2.7450	2.6686	2.6686	4.4813	4.1003	1.9627	4.1003
C6	2.9712	1.5510	1.5510	2.5342	2.5342		4.3280	2.4858	2.4858	3.8204	3.8204	1.4293	3.3231	2.1770	2.1770	2.7450	2.7450	1.1098	4.4813	2.6686	2.6686	4.1003	4.1003	1.9627
O7	1.4293	3.8204	3.8204	2.4858	2.4858	4.3280		4.9532	4.9532	2.8613	2.8613	5.7202	2.0062	4.0429	4.0429	2.8064	2.8064	4.4940	0.9787	5.1272	5.1272	3.0971	3.0971	5.9096
O8	3.8204	1.4293	3.8204	4.3280	2.4858	2.4858	4.9532		4.9532	5.7202	2.8613	2.8613	4.0429	2.0062	4.0429	4.4940	2.8064	2.8064	5.1272	0.9787	5.1272	5.9096	3.0971	3.0971
O9	3.8204	3.8204	1.4293	2.4858	4.3280	2.4858	4.9532	4.9532		2.8613	5.7202	2.8613	4.0429	4.0429	2.0062	2.8064	4.4940	2.8064	5.1272	5.1272	0.9787	3.0971	5.9096	3.0971
O10	2.4858	4.3280	2.4858	1.4293	3.8204	3.8204	2.8613	5.7202	2.8613		4.9532	4.9532	2.8064	4.4940	2.8064	2.0062	4.0429	4.0429	3.0971	5.9096	3.0971	0.9787	5.1272	5.1272
O11	2.4858	2.4858	4.3280	3.8204	1.4293	3.8204	2.8613	2.8613	5.7202	4.9532		4.9532	2.8064	2.8064	4.4940	4.0429	2.0062	4.0429	3.0971	3.0971	5.9096	5.1272	0.9787	5.1272
O12	4.3280	2.4858	2.4858	3.8204	3.8204	1.4293	5.7202	2.8613	2.8613	4.9532	4.9532		4.4940	2.8064	2.8064	4.0429	4.0429	2.0062	5.9096	3.0971	3.0971	5.1272	5.1272	0.9787
H13	1.1098	2.7450	2.7450	2.1770	2.1770	3.3231	2.0062	4.0429	4.0429	2.8064	2.8064	4.4940		2.4873	2.4873	3.0878	3.0878	3.9650	2.8286	4.5521	4.5521	2.5806	2.5806	4.4022
H14	2.7450	1.1098	2.7450	3.3231	2.1770	2.1770	4.0429	2.0062	4.0429	4.4940	2.8064	2.8064	2.4873		2.4873	3.9650	3.0878	3.0878	4.5521	2.8286	4.5521	4.4022	2.5806	2.5806
H15	2.7450	2.7450	1.1098	2.1770	3.3231	2.1770	4.0429	4.0429	2.0062	2.8064	4.4940	2.8064	2.4873	2.4873		3.0878	3.9650	3.0878	4.5521	4.5521	2.8286	2.5806	4.4022	2.5806
H16	2.1770	3.3231	2.1770	1.1098	2.7450	2.7450	2.8064	4.4940	2.8064	2.0062	4.0429	4.0429	3.0878	3.9650	3.0878		2.4873	2.4873	2.5806	4.4022	2.5806	2.8286	4.5521	4.5521
H17	2.1770	2.1770	3.3231	2.7450	1.1098	2.7450	2.8064	2.8064	4.4940	4.0429	2.0062	4.0429	3.0878	3.0878	3.9650	2.4873		2.4873	2.5806	2.5806	4.4022	4.5521	2.8286	4.5521
H18	3.3231	2.1770	2.1770	2.7450	2.7450	1.1098	4.4940	2.8064	2.8064	4.0429	4.0429	2.0062	3.9650	3.0878	3.0878	2.4873	2.4873		4.4022	2.5806	2.5806	4.5521	4.5521	2.8286
H19	1.9627	4.1003	4.1003	2.6686	2.6686	4.4813	0.9787	5.1272	5.1272	3.0971	3.0971	5.9096	2.8286	4.5521	4.5521	2.5806	2.5806	4.4022		5.1140	5.1140	3.5899	3.5899	6.2482
H20	4.1003	1.9627	4.1003	4.4813	2.6686	2.6686	5.1272	0.9787	5.1272	5.9096	3.0971	3.0971	4.5521	2.8286	4.5521	4.4022	2.5806	2.5806	5.1140		5.1140	6.2482	3.5899	3.5899
H21	4.1003	4.1003	1.9627	2.6686	4.4813	2.6686	5.1272	5.1272	0.9787	3.0971	5.9096	3.0971	4.5521	4.5521	2.8286	2.5806	4.4022	2.5806	5.1140	5.1140		3.5899	6.2482	3.5899
H22	2.6686	4.4813	2.6686	1.9627	4.1003	4.1003	3.0971	5.9096	3.0971	0.9787	5.1272	5.1272	2.5806	4.4022	2.5806	2.8286	4.5521	4.5521	3.5899	6.2482	3.5899		5.1140	5.1140
H23	2.6686	2.6686	4.4813	4.1003	1.9627	4.1003	3.0971	3.0971	5.9096	5.1272	0.9787	5.1272	2.5806	2.5806	4.4022	4.5521	2.8286	4.5521	3.5899	3.5899	6.2482	5.1140		5.1140
H24	4.4813	2.6686	2.6686	4.1003	4.1003	1.9627	5.9096	3.0971	3.0971	5.1272	5.1272	0.9787	4.4022	2.5806	2.5806	4.5521	4.5521	2.8286	6.2482	3.5899	3.5899	5.1140	5.1140

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.567	C1	C4	O10	112.974
C1	C4	H16	108.671	C1	C5	C2	109.567
C1	C5	O11	112.974	C1	C5	H17	108.671
C1	O7	H19	107.724	C2	C5	O11	112.974
C2	C5	H17	108.671	C2	C6	C3	109.567
C2	C6	O12	112.974	C2	C6	H18	108.671
C2	O8	H20	107.724	C3	C4	O10	112.974
C3	C4	H16	108.671	C3	C6	O12	112.974
C3	C6	H18	108.671	C3	O9	H21	107.724
C4	C1	C5	109.567	C4	C1	O7	112.974
C4	C1	H13	108.671	C4	C3	C6	109.567
C4	C3	O9	112.974	C4	C3	H15	108.671
C4	O10	H22	107.724	C5	C1	O7	112.974
C5	C1	H13	108.671	C5	C2	C6	109.567
C5	C2	O8	112.974	C5	C2	H14	108.671
C5	O11	H23	107.724	C6	C2	O8	112.974
C6	C2	H14	108.671	C6	C3	O9	112.974
C6	C3	H15	108.671	C6	O12	H24	107.724
O7	C1	H13	103.681	O8	C2	H14	103.681
O9	C3	H15	103.681	O10	C4	H16	103.681
O11	C5	H17	103.681	O12	C6	H18	103.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/CEP-31G*

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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)