CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-685.521210
Energy at 298.15K
HF Energy	-683.454558
Nuclear repulsion energy	827.932762

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3824	3662	0.00
2	A_1g	3017	2889	0.00
3	A_1g	1482	1419	0.00
4	A_1g	1385	1326	0.00
5	A_1g	1229	1177	0.00
6	A_1g	1034	990	0.00
7	A_1g	452	433	0.00
8	A_1g	121	115	0.00
9	A_1u	1379	1321	0.00
10	A_1u	1075	1029	0.00
11	A_1u	343	328	0.00
12	A_1u	106i	101i	0.00
13	A_2g	1195	1144	0.00
14	A_2g	651	623	0.00
15	A_2g	85i	81i	0.00
16	A_2u	3823	3660	42.36
17	A_2u	3046	2916	177.28
18	A_2u	1487	1424	29.04
19	A_2u	1315	1259	5.15
20	A_2u	1175	1125	33.67
21	A_2u	584	559	0.49
22	A_2u	235	225	27.51
23	E_g	3823	3660	0.00
23	E_g	3823	3660	0.00
24	E_g	3021	2892	0.00
24	E_g	3021	2892	0.00
25	E_g	1468	1406	0.00
25	E_g	1468	1406	0.00
26	E_g	1433	1372	0.00
26	E_g	1433	1372	0.00
27	E_g	1238	1185	0.00
27	E_g	1238	1185	0.00
28	E_g	1189	1138	0.00
28	E_g	1189	1138	0.00
29	E_g	1048	1004	0.00
29	E_g	1048	1004	0.00
30	E_g	416	399	0.00
30	E_g	416	399	0.00
31	E_g	382	366	0.00
31	E_g	382	366	0.00
32	E_g	308	295	0.00
32	E_g	308	295	0.00
33	E_g	49i	47i	0.00
33	E_g	49i	47i	0.00
34	E_u	3823	3661	26.49
34	E_u	3823	3661	26.50
35	E_u	3009	2881	0.98
35	E_u	3009	2881	0.98
36	E_u	1465	1403	139.63
36	E_u	1465	1403	139.52
37	E_u	1403	1343	43.00
37	E_u	1403	1343	43.04
38	E_u	1235	1182	171.17
38	E_u	1235	1182	171.05
39	E_u	1182	1131	15.38
39	E_u	1182	1131	15.37
40	E_u	1018	975	252.45
40	E_u	1018	975	252.30
41	E_u	640	612	7.45
41	E_u	640	612	7.40
42	E_u	324	310	105.44
42	E_u	324	310	105.33
43	E_u	142	136	299.59
43	E_u	142	136	299.85
44	E_u	66	64	27.46
44	E_u	66	63	28.11

Unscaled Zero Point Vibrational Energy (zpe) 42913.5 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 41085.4 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/6-311G*

A	B	C
0.03275	0.03275	0.01713

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

Geometric Data calculated at QCISD/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.243
C2	0.000	-1.458	0.243
C3	1.263	0.729	0.243
C4	0.000	1.458	-0.243
C5	-1.263	-0.729	-0.243
C6	1.263	-0.729	-0.243
O7	-2.449	1.414	-0.088
O8	0.000	-2.827	-0.088
O9	2.449	1.414	-0.088
O10	0.000	2.827	0.088
O11	-2.449	-1.414	0.088
O12	2.449	-1.414	0.088
H13	-1.257	0.726	1.347
H14	0.000	-1.451	1.347
H15	1.257	0.726	1.347
H16	0.000	1.451	-1.347
H17	-1.257	-0.726	-1.347
H18	1.257	-0.726	-1.347
H19	-2.522	1.456	-1.046
H20	0.000	-2.912	-1.046
H21	2.522	1.456	-1.046
H22	0.000	2.912	1.046
H23	-2.522	-1.456	1.046
H24	2.522	-1.456	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		2.5261	2.5261	1.5375	1.5375	2.9572	1.4083	3.7887	3.7887	2.4540	2.4540	4.2887	1.1035	2.7508	2.7508	2.1551	2.1551	3.3157	1.9423	4.0635	4.0635	2.6461	2.6461	4.4431
C2	2.5261		2.5261	2.9572	1.5375	1.5375	3.7887	1.4083	3.7887	4.2887	2.4540	2.4540	2.7508	1.1035	2.7508	3.3157	2.1551	2.1551	4.0635	1.9423	4.0635	4.4431	2.6461	2.6461
C3	2.5261	2.5261		1.5375	2.9572	1.5375	3.7887	3.7887	1.4083	2.4540	4.2887	2.4540	2.7508	2.7508	1.1035	2.1551	3.3157	2.1551	4.0635	4.0635	1.9423	2.6461	4.4431	2.6461
C4	1.5375	2.9572	1.5375		2.5261	2.5261	2.4540	4.2887	2.4540	1.4083	3.7887	3.7887	2.1551	3.3157	2.1551	1.1035	2.7508	2.7508	2.6461	4.4431	2.6461	1.9423	4.0635	4.0635
C5	1.5375	1.5375	2.9572	2.5261		2.5261	2.4540	2.4540	4.2887	3.7887	1.4083	3.7887	2.1551	2.1551	3.3157	2.7508	1.1035	2.7508	2.6461	2.6461	4.4431	4.0635	1.9423	4.0635
C6	2.9572	1.5375	1.5375	2.5261	2.5261		4.2887	2.4540	2.4540	3.7887	3.7887	1.4083	3.3157	2.1551	2.1551	2.7508	2.7508	1.1035	4.4431	2.6461	2.6461	4.0635	4.0635	1.9423
O7	1.4083	3.7887	3.7887	2.4540	2.4540	4.2887		4.8972	4.8972	2.8328	2.8328	5.6575	1.9878	4.0324	4.0324	2.7536	2.7536	4.4599	0.9616	5.0618	5.0618	3.0860	3.0860	5.8498
O8	3.7887	1.4083	3.7887	4.2887	2.4540	2.4540	4.8972		4.8972	5.6575	2.8328	2.8328	4.0324	1.9878	4.0324	4.4599	2.7536	2.7536	5.0618	0.9616	5.0618	5.8498	3.0860	3.0860
O9	3.7887	3.7887	1.4083	2.4540	4.2887	2.4540	4.8972	4.8972		2.8328	5.6575	2.8328	4.0324	4.0324	1.9878	2.7536	4.4599	2.7536	5.0618	5.0618	0.9616	3.0860	5.8498	3.0860
O10	2.4540	4.2887	2.4540	1.4083	3.7887	3.7887	2.8328	5.6575	2.8328		4.8972	4.8972	2.7536	4.4599	2.7536	1.9878	4.0324	4.0324	3.0860	5.8498	3.0860	0.9616	5.0618	5.0618
O11	2.4540	2.4540	4.2887	3.7887	1.4083	3.7887	2.8328	2.8328	5.6575	4.8972		4.8972	2.7536	2.7536	4.4599	4.0324	1.9878	4.0324	3.0860	3.0860	5.8498	5.0618	0.9616	5.0618
O12	4.2887	2.4540	2.4540	3.7887	3.7887	1.4083	5.6575	2.8328	2.8328	4.8972	4.8972		4.4599	2.7536	2.7536	4.0324	4.0324	1.9878	5.8498	3.0860	3.0860	5.0618	5.0618	0.9616
H13	1.1035	2.7508	2.7508	2.1551	2.1551	3.3157	1.9878	4.0324	4.0324	2.7536	2.7536	4.4599		2.5133	2.5133	3.0595	3.0595	3.9595	2.8029	4.5311	4.5311	2.5395	2.5395	4.3731
H14	2.7508	1.1035	2.7508	3.3157	2.1551	2.1551	4.0324	1.9878	4.0324	4.4599	2.7536	2.7536	2.5133		2.5133	3.9595	3.0595	3.0595	4.5311	2.8029	4.5311	4.3731	2.5395	2.5395
H15	2.7508	2.7508	1.1035	2.1551	3.3157	2.1551	4.0324	4.0324	1.9878	2.7536	4.4599	2.7536	2.5133	2.5133		3.0595	3.9595	3.0595	4.5311	4.5311	2.8029	2.5395	4.3731	2.5395
H16	2.1551	3.3157	2.1551	1.1035	2.7508	2.7508	2.7536	4.4599	2.7536	1.9878	4.0324	4.0324	3.0595	3.9595	3.0595		2.5133	2.5133	2.5395	4.3731	2.5395	2.8029	4.5311	4.5311
H17	2.1551	2.1551	3.3157	2.7508	1.1035	2.7508	2.7536	2.7536	4.4599	4.0324	1.9878	4.0324	3.0595	3.0595	3.9595	2.5133		2.5133	2.5395	2.5395	4.3731	4.5311	2.8029	4.5311
H18	3.3157	2.1551	2.1551	2.7508	2.7508	1.1035	4.4599	2.7536	2.7536	4.0324	4.0324	1.9878	3.9595	3.0595	3.0595	2.5133	2.5133		4.3731	2.5395	2.5395	4.5311	4.5311	2.8029
H19	1.9423	4.0635	4.0635	2.6461	2.6461	4.4431	0.9616	5.0618	5.0618	3.0860	3.0860	5.8498	2.8029	4.5311	4.5311	2.5395	2.5395	4.3731		5.0430	5.0431	3.5847	3.5847	6.1873
H20	4.0635	1.9423	4.0635	4.4431	2.6461	2.6461	5.0618	0.9616	5.0618	5.8498	3.0860	3.0860	4.5311	2.8029	4.5311	4.3731	2.5395	2.5395	5.0430		5.0430	6.1873	3.5847	3.5847
H21	4.0635	4.0635	1.9423	2.6461	4.4431	2.6461	5.0618	5.0618	0.9616	3.0860	5.8498	3.0860	4.5311	4.5311	2.8029	2.5395	4.3731	2.5395	5.0431	5.0430		3.5847	6.1873	3.5847
H22	2.6461	4.4431	2.6461	1.9423	4.0635	4.0635	3.0860	5.8498	3.0860	0.9616	5.0618	5.0618	2.5395	4.3731	2.5395	2.8029	4.5311	4.5311	3.5847	6.1873	3.5847		5.0430	5.0430
H23	2.6461	2.6461	4.4431	4.0635	1.9423	4.0635	3.0860	3.0860	5.8498	5.0618	0.9616	5.0618	2.5395	2.5395	4.3731	4.5311	2.8029	4.5311	3.5847	3.5847	6.1873	5.0430		5.0431
H24	4.4431	2.6461	2.6461	4.0635	4.0635	1.9423	5.8498	3.0860	3.0860	5.0618	5.0618	0.9616	4.3731	2.5395	2.5395	4.5311	4.5311	2.8029	6.1873	3.5847	3.5847	5.0430	5.0431

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.474	C1	C4	O10	112.749
C1	C4	H16	108.256	C1	C5	C2	110.474
C1	C5	O11	112.749	C1	C5	H17	108.256
C1	O7	H19	108.610	C2	C5	O11	112.749
C2	C5	H17	108.256	C2	C6	C3	110.474
C2	C6	O12	112.749	C2	C6	H18	108.256
C2	O8	H20	108.610	C3	C4	O10	112.749
C3	C4	H16	108.256	C3	C6	O12	112.749
C3	C6	H18	108.256	C3	O9	H21	108.610
C4	C1	C5	110.474	C4	C1	O7	112.749
C4	C1	H13	108.256	C4	C3	C6	110.474
C4	C3	O9	112.749	C4	C3	H15	108.256
C4	O10	H22	108.610	C5	C1	O7	112.749
C5	C1	H13	108.256	C5	C2	C6	110.474
C5	C2	O8	112.749	C5	C2	H14	108.256
C5	O11	H23	108.610	C6	C2	O8	112.749
C6	C2	H14	108.256	C6	C3	O9	112.749
C6	C3	H15	108.256	C6	O12	H24	108.610
O7	C1	H13	103.970	O8	C2	H14	103.970
O9	C3	H15	103.970	O10	C4	H16	103.970
O11	C5	H17	103.970	O12	C6	H18	103.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)