CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-674.993694
Energy at 298.15K	-675.009528
HF Energy	-674.440790
Nuclear repulsion energy	803.053930

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3865	3436	0.00
2	A_1g	3384	3008	0.00
3	A_1g	1644	1462	0.00
4	A_1g	1520	1351	0.00
5	A_1g	1242	1104	0.00
6	A_1g	1070	951	0.00
7	A_1g	453	403	0.00
8	A_1g	117	104	0.00
9	A_1u	1519	1351	0.00
10	A_1u	1136	1010	0.00
11	A_1u	364	324	0.00
12	A_1u	232	207	0.00
13	A_2g	1296	1152	0.00
14	A_2g	648	576	0.00
15	A_2g	300	267	0.00
16	A_2u	3869	3440	180.17
17	A_2u	3396	3018	34.32
18	A_2u	1645	1463	24.06
19	A_2u	1455	1293	0.07
20	A_2u	1225	1089	18.87
21	A_2u	573	509	1.25
22	A_2u	237	211	15.86
23	E_g	3868	3438	0.00
23	E_g	3868	3438	0.00
24	E_g	3390	3014	0.00
24	E_g	3390	3014	0.00
25	E_g	1641	1459	0.00
25	E_g	1641	1459	0.00
26	E_g	1543	1371	0.00
26	E_g	1543	1371	0.00
27	E_g	1381	1228	0.00
27	E_g	1381	1228	0.00
28	E_g	1225	1089	0.00
28	E_g	1225	1089	0.00
29	E_g	1099	977	0.00
29	E_g	1099	977	0.00
30	E_g	434	386	0.00
30	E_g	434	386	0.00
31	E_g	378	336	0.00
31	E_g	378	336	0.00
32	E_g	342	304	0.00
32	E_g	342	304	0.00
33	E_g	210	187	0.00
33	E_g	210	187	0.00
34	E_u	3866	3437	5.34
34	E_u	3866	3437	5.34
35	E_u	3385	3009	0.10
35	E_u	3385	3009	0.10
36	E_u	1639	1457	76.79
36	E_u	1639	1457	76.79
37	E_u	1530	1360	2.04
37	E_u	1530	1360	2.04
38	E_u	1332	1184	1.34
38	E_u	1332	1184	1.34
39	E_u	1229	1093	16.00
39	E_u	1229	1093	16.00
40	E_u	1048	932	44.60
40	E_u	1048	932	44.60
41	E_u	650	578	4.38
41	E_u	650	578	4.38
42	E_u	345	307	223.11
42	E_u	345	307	223.11
43	E_u	268	238	6.22
43	E_u	268	238	6.22
44	E_u	77	68	0.86
44	E_u	77	68	0.86

Unscaled Zero Point Vibrational Energy (zpe) 46475.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 41312.1 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 MP2=FULL/STO-3G

A	B	C
0.03080	0.03080	0.01610

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.301	0.751	0.263
C2	0.000	-1.502	0.263
C3	1.301	0.751	0.263
C4	0.000	1.502	-0.263
C5	-1.301	-0.751	-0.263
C6	1.301	-0.751	-0.263
O7	-2.532	1.462	-0.064
O8	0.000	-2.924	-0.064
O9	2.532	1.462	-0.064
O10	0.000	2.924	0.064
O11	-2.532	-1.462	0.064
O12	2.532	-1.462	0.064
H13	-1.268	0.732	1.377
H14	0.000	-1.465	1.377
H15	1.268	0.732	1.377
H16	0.000	1.465	-1.377
H17	-1.268	-0.732	-1.377
H18	1.268	-0.732	-1.377
H19	-2.514	1.452	-1.081
H20	0.000	-2.903	-1.081
H21	2.514	1.452	-1.081
H22	0.000	2.903	1.081
H23	-2.514	-1.452	1.081
H24	2.514	-1.452	1.081

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		2.6013	2.6013	1.5911	1.5911	3.0493	1.4590	3.9118	3.9119	2.5403	2.5403	4.4302	1.1154	2.8005	2.8005	2.2116	2.2116	3.3897	1.9411	4.1046	4.1046	2.6443	2.6443	4.4802
C2	2.6013		2.6013	3.0493	1.5911	1.5911	3.9119	1.4590	3.9119	4.4302	2.5403	2.5403	2.8005	1.1154	2.8005	3.3897	2.2116	2.2116	4.1046	1.9411	4.1046	4.4802	2.6443	2.6443
C3	2.6013	2.6013		1.5911	3.0493	1.5911	3.9119	3.9118	1.4590	2.5403	4.4302	2.5403	2.8005	2.8005	1.1154	2.2116	3.3897	2.2116	4.1046	4.1046	1.9411	2.6443	4.4802	2.6443
C4	1.5911	3.0493	1.5911		2.6013	2.6013	2.5403	4.4302	2.5403	1.4590	3.9119	3.9119	2.2116	3.3897	2.2116	1.1154	2.8005	2.8005	2.6443	4.4802	2.6443	1.9411	4.1046	4.1046
C5	1.5911	1.5911	3.0493	2.6013		2.6013	2.5403	2.5403	4.4302	3.9118	1.4590	3.9119	2.2116	2.2116	3.3897	2.8005	1.1154	2.8005	2.6443	2.6443	4.4802	4.1046	1.9411	4.1046
C6	3.0493	1.5911	1.5911	2.6013	2.6013		4.4302	2.5403	2.5403	3.9118	3.9119	1.4590	3.3897	2.2116	2.2116	2.8005	2.8005	1.1154	4.4802	2.6443	2.6443	4.1046	4.1046	1.9411
O7	1.4590	3.9119	3.9119	2.5403	2.5403	4.4302		5.0644	5.0644	2.9267	2.9267	5.8492	2.0510	4.1296	4.1296	2.8527	2.8527	4.5810	1.0171	5.1477	5.1477	3.1302	3.1302	5.9382
O8	3.9118	1.4590	3.9118	4.4302	2.5403	2.5403	5.0644		5.0644	5.8492	2.9267	2.9267	4.1296	2.0510	4.1296	4.5810	2.8527	2.8527	5.1477	1.0171	5.1477	5.9382	3.1302	3.1302
O9	3.9119	3.9119	1.4590	2.5403	4.4302	2.5403	5.0644	5.0644		2.9267	5.8492	2.9267	4.1296	4.1296	2.0510	2.8527	4.5810	2.8527	5.1477	5.1477	1.0171	3.1302	5.9382	3.1302
O10	2.5403	4.4302	2.5403	1.4590	3.9118	3.9118	2.9267	5.8492	2.9267		5.0644	5.0644	2.8527	4.5810	2.8527	2.0510	4.1296	4.1296	3.1302	5.9382	3.1302	1.0171	5.1477	5.1477
O11	2.5403	2.5403	4.4302	3.9119	1.4590	3.9119	2.9267	2.9267	5.8492	5.0644		5.0644	2.8527	2.8527	4.5810	4.1296	2.0510	4.1296	3.1302	3.1302	5.9382	5.1477	1.0171	5.1477
O12	4.4302	2.5403	2.5403	3.9119	3.9119	1.4590	5.8492	2.9267	2.9267	5.0644	5.0644		4.5810	2.8527	2.8527	4.1296	4.1296	2.0510	5.9382	3.1302	3.1302	5.1477	5.1477	1.0171
H13	1.1154	2.8005	2.8005	2.2116	2.2116	3.3897	2.0510	4.1296	4.1296	2.8527	2.8527	4.5810		2.5368	2.5368	3.1201	3.1201	4.0212	2.8480	4.5680	4.5680	2.5316	2.5316	4.3777
H14	2.8005	1.1154	2.8005	3.3897	2.2116	2.2116	4.1296	2.0510	4.1296	4.5810	2.8527	2.8527	2.5368		2.5368	4.0212	3.1201	3.1201	4.5680	2.8480	4.5680	4.3777	2.5316	2.5316
H15	2.8005	2.8005	1.1154	2.2116	3.3897	2.2116	4.1296	4.1296	2.0510	2.8527	4.5810	2.8527	2.5368	2.5368		3.1201	4.0212	3.1201	4.5680	4.5680	2.8480	2.5316	4.3777	2.5316
H16	2.2116	3.3897	2.2116	1.1154	2.8005	2.8005	2.8527	4.5810	2.8527	2.0510	4.1296	4.1296	3.1201	4.0212	3.1201		2.5368	2.5368	2.5316	4.3777	2.5316	2.8480	4.5680	4.5680
H17	2.2116	2.2116	3.3897	2.8005	1.1154	2.8005	2.8527	2.8527	4.5810	4.1296	2.0510	4.1296	3.1201	3.1201	4.0212	2.5368		2.5368	2.5316	2.5316	4.3777	4.5680	2.8480	4.5680
H18	3.3897	2.2116	2.2116	2.8005	2.8005	1.1154	4.5810	2.8527	2.8527	4.1296	4.1296	2.0510	4.0212	3.1201	3.1201	2.5368	2.5368		4.3777	2.5316	2.5316	4.5680	4.5680	2.8480
H19	1.9411	4.1046	4.1046	2.6443	2.6443	4.4802	1.0171	5.1477	5.1477	3.1302	3.1302	5.9382	2.8480	4.5680	4.5680	2.5316	2.5316	4.3777		5.0282	5.0282	3.6191	3.6191	6.1952
H20	4.1046	1.9411	4.1046	4.4802	2.6443	2.6443	5.1477	1.0171	5.1477	5.9382	3.1302	3.1302	4.5680	2.8480	4.5680	4.3777	2.5316	2.5316	5.0282		5.0282	6.1952	3.6191	3.6191
H21	4.1046	4.1046	1.9411	2.6443	4.4802	2.6443	5.1477	5.1477	1.0171	3.1302	5.9382	3.1302	4.5680	4.5680	2.8480	2.5316	4.3777	2.5316	5.0282	5.0282		3.6191	6.1952	3.6191
H22	2.6443	4.4802	2.6443	1.9411	4.1046	4.1046	3.1302	5.9382	3.1302	1.0171	5.1477	5.1477	2.5316	4.3777	2.5316	2.8480	4.5680	4.5680	3.6191	6.1952	3.6191		5.0282	5.0282
H23	2.6443	2.6443	4.4802	4.1046	1.9411	4.1046	3.1302	3.1302	5.9382	5.1477	1.0171	5.1477	2.5316	2.5316	4.3777	4.5680	2.8480	4.5680	3.6191	3.6191	6.1952	5.0282		5.0282
H24	4.4802	2.6443	2.6443	4.1046	4.1046	1.9411	5.9382	3.1302	3.1302	5.1477	5.1477	1.0171	4.3777	2.5316	2.5316	4.5680	4.5680	2.8480	6.1952	3.6191	3.6191	5.0282	5.0282

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.658	C1	C4	O10	112.713
C1	C4	H16	108.318	C1	C5	C2	109.658
C1	C5	O11	112.713	C1	C5	H17	108.318
C1	O7	H19	101.750	C2	C5	O11	112.713
C2	C5	H17	108.318	C2	C6	C3	109.658
C2	C6	O12	112.713	C2	C6	H18	108.318
C2	O8	H20	101.750	C3	C4	O10	112.713
C3	C4	H16	108.318	C3	C6	O12	112.713
C3	C6	H18	108.318	C3	O9	H21	101.750
C4	C1	C5	109.658	C4	C1	O7	112.713
C4	C1	H13	108.318	C4	C3	C6	109.658
C4	C3	O9	112.713	C4	C3	H15	108.318
C4	O10	H22	101.750	C5	C1	O7	112.713
C5	C1	H13	108.318	C5	C2	C6	109.658
C5	C2	O8	112.713	C5	C2	H14	108.318
C5	O11	H23	101.750	C6	C2	O8	112.713
C6	C2	H14	108.318	C6	C3	O9	112.713
C6	C3	H15	108.318	C6	O12	H24	101.750
O7	C1	H13	104.840	O8	C2	H14	104.840
O9	C3	H15	104.840	O10	C4	H16	104.840
O11	C5	H17	104.840	O12	C6	H18	104.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)