CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-685.450831
Energy at 298.15K
HF Energy	-683.454146
Nuclear repulsion energy	828.962720

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3824	3634	0.00
2	A_1g	3050	2898	0.00
3	A_1g	1472	1399	0.00
4	A_1g	1376	1307	0.00
5	A_1g	1219	1158	0.00
6	A_1g	1029	978	0.00
7	A_1g	452	429	0.00
8	A_1g	122	116	0.00
9	A_1u	1364	1296	0.00
10	A_1u	1072	1018	0.00
11	A_1u	342	325	0.00
12	A_1u	116i	111i	0.00
13	A_2g	1191	1132	0.00
14	A_2g	648	616	0.00
15	A_2g	96i	91i	0.00
16	A_2u	3822	3632	69.91
17	A_2u	3079	2926	163.49
18	A_2u	1479	1405	28.07
19	A_2u	1306	1241	5.89
20	A_2u	1159	1101	33.01
21	A_2u	583	554	0.51
22	A_2u	233	221	26.47
23	E_g	3822	3632	0.00
23	E_g	3822	3632	0.00
24	E_g	3056	2904	0.00
24	E_g	3056	2904	0.00
25	E_g	1459	1386	0.00
25	E_g	1459	1386	0.00
26	E_g	1418	1348	0.00
26	E_g	1418	1348	0.00
27	E_g	1231	1170	0.00
27	E_g	1231	1170	0.00
28	E_g	1178	1120	0.00
28	E_g	1178	1120	0.00
29	E_g	1042	990	0.00
29	E_g	1042	990	0.00
30	E_g	417	396	0.00
30	E_g	417	396	0.00
31	E_g	379	361	0.00
31	E_g	379	361	0.00
32	E_g	306	291	0.00
32	E_g	306	291	0.00
33	E_g	70i	67i	0.00
33	E_g	70i	67i	0.00
34	E_u	3823	3633	36.22
34	E_u	3823	3633	36.22
35	E_u	3043	2892	1.37
35	E_u	3043	2892	1.37
36	E_u	1454	1382	114.62
36	E_u	1454	1382	114.62
37	E_u	1394	1325	44.98
37	E_u	1394	1325	44.98
38	E_u	1226	1165	180.81
38	E_u	1226	1165	180.81
39	E_u	1177	1118	18.70
39	E_u	1177	1118	18.70
40	E_u	1012	962	266.05
40	E_u	1012	962	266.05
41	E_u	639	607	7.92
41	E_u	639	607	7.92
42	E_u	323	307	103.94
42	E_u	323	307	103.94
43	E_u	134	127	298.65
43	E_u	134	127	298.65
44	E_u	66	63	31.55
44	E_u	66	63	31.55

Unscaled Zero Point Vibrational Energy (zpe) 42832.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 40704.1 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 MP2/6-311G*

A	B	C
0.03284	0.03284	0.01717

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

Geometric Data calculated at MP2/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.245
C2	0.000	-1.456	0.245
C3	1.261	0.728	0.245
C4	0.000	1.456	-0.245
C5	-1.261	-0.728	-0.245
C6	1.261	-0.728	-0.245
O7	-2.454	1.417	-0.068
O8	0.000	-2.833	-0.068
O9	2.454	1.417	-0.068
O10	0.000	2.833	0.068
O11	-2.454	-1.417	0.068
O12	2.454	-1.417	0.068
H13	-1.248	0.720	1.344
H14	0.000	-1.441	1.344
H15	1.248	0.720	1.344
H16	0.000	1.441	-1.344
H17	-1.248	-0.720	-1.344
H18	1.248	-0.720	-1.344
H19	-2.532	1.462	-1.027
H20	0.000	-2.924	-1.027
H21	2.532	1.462	-1.027
H22	0.000	2.924	1.027
H23	-2.532	-1.462	1.027
H24	2.532	-1.462	1.027

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		2.5227	2.5227	1.5365	1.5365	2.9538	1.4119	3.7912	3.7912	2.4603	2.4603	4.2933	1.0994	2.7392	2.7392	2.1500	2.1500	3.3040	1.9416	4.0676	4.0676	2.6502	2.6502	4.4497
C2	2.5227		2.5227	2.9538	1.5365	1.5365	3.7912	1.4119	3.7912	4.2933	2.4603	2.4603	2.7392	1.0994	2.7392	3.3040	2.1500	2.1500	4.0676	1.9416	4.0676	4.4497	2.6502	2.6502
C3	2.5227	2.5227		1.5365	2.9538	1.5365	3.7912	3.7912	1.4119	2.4603	4.2933	2.4603	2.7392	2.7392	1.0994	2.1500	3.3040	2.1500	4.0676	4.0676	1.9416	2.6502	4.4497	2.6502
C4	1.5365	2.9538	1.5365		2.5227	2.5227	2.4603	4.2933	2.4603	1.4119	3.7912	3.7912	2.1500	3.3040	2.1500	1.0994	2.7392	2.7392	2.6502	4.4497	2.6502	1.9416	4.0676	4.0676
C5	1.5365	1.5365	2.9538	2.5227		2.5227	2.4603	2.4603	4.2933	3.7912	1.4119	3.7912	2.1500	2.1500	3.3040	2.7392	1.0994	2.7392	2.6502	2.6502	4.4497	4.0676	1.9416	4.0676
C6	2.9538	1.5365	1.5365	2.5227	2.5227		4.2933	2.4603	2.4603	3.7912	3.7912	1.4119	3.3040	2.1500	2.1500	2.7392	2.7392	1.0994	4.4497	2.6502	2.6502	4.0676	4.0676	1.9416
O7	1.4119	3.7912	3.7912	2.4603	2.4603	4.2933		4.9073	4.9073	2.8365	2.8365	5.6681	1.9834	4.0222	4.0222	2.7657	2.7657	4.4602	0.9628	5.0774	5.0774	3.0807	3.0807	5.8604
O8	3.7912	1.4119	3.7912	4.2933	2.4603	2.4603	4.9073		4.9073	5.6681	2.8365	2.8365	4.0222	1.9834	4.0222	4.4602	2.7657	2.7657	5.0774	0.9628	5.0774	5.8604	3.0807	3.0807
O9	3.7912	3.7912	1.4119	2.4603	4.2933	2.4603	4.9073	4.9073		2.8365	5.6681	2.8365	4.0222	4.0222	1.9834	2.7657	4.4602	2.7657	5.0774	5.0774	0.9628	3.0807	5.8604	3.0807
O10	2.4603	4.2933	2.4603	1.4119	3.7912	3.7912	2.8365	5.6681	2.8365		4.9073	4.9073	2.7657	4.4602	2.7657	1.9834	4.0222	4.0222	3.0807	5.8604	3.0807	0.9628	5.0774	5.0774
O11	2.4603	2.4603	4.2933	3.7912	1.4119	3.7912	2.8365	2.8365	5.6681	4.9073		4.9073	2.7657	2.7657	4.4602	4.0222	1.9834	4.0222	3.0807	3.0807	5.8604	5.0774	0.9628	5.0774
O12	4.2933	2.4603	2.4603	3.7912	3.7912	1.4119	5.6681	2.8365	2.8365	4.9073	4.9073		4.4602	2.7657	2.7657	4.0222	4.0222	1.9834	5.8604	3.0807	3.0807	5.0774	5.0774	0.9628
H13	1.0994	2.7392	2.7392	2.1500	2.1500	3.3040	1.9834	4.0222	4.0222	2.7657	2.7657	4.4602		2.4951	2.4951	3.0497	3.0497	3.9403	2.7965	4.5229	4.5229	2.5521	2.5521	4.3760
H14	2.7392	1.0994	2.7392	3.3040	2.1500	2.1500	4.0222	1.9834	4.0222	4.4602	2.7657	2.7657	2.4951		2.4951	3.9403	3.0497	3.0497	4.5229	2.7965	4.5229	4.3760	2.5521	2.5521
H15	2.7392	2.7392	1.0994	2.1500	3.3040	2.1500	4.0222	4.0222	1.9834	2.7657	4.4602	2.7657	2.4951	2.4951		3.0497	3.9403	3.0497	4.5229	4.5229	2.7965	2.5521	4.3760	2.5521
H16	2.1500	3.3040	2.1500	1.0994	2.7392	2.7392	2.7657	4.4602	2.7657	1.9834	4.0222	4.0222	3.0497	3.9403	3.0497		2.4951	2.4951	2.5521	4.3760	2.5521	2.7965	4.5229	4.5229
H17	2.1500	2.1500	3.3040	2.7392	1.0994	2.7392	2.7657	2.7657	4.4602	4.0222	1.9834	4.0222	3.0497	3.0497	3.9403	2.4951		2.4951	2.5521	2.5521	4.3760	4.5229	2.7965	4.5229
H18	3.3040	2.1500	2.1500	2.7392	2.7392	1.0994	4.4602	2.7657	2.7657	4.0222	4.0222	1.9834	3.9403	3.0497	3.0497	2.4951	2.4951		4.3760	2.5521	2.5521	4.5229	4.5229	2.7965
H19	1.9416	4.0676	4.0676	2.6502	2.6502	4.4497	0.9628	5.0774	5.0774	3.0807	3.0807	5.8604	2.7965	4.5229	4.5229	2.5521	2.5521	4.3760		5.0644	5.0644	3.5729	3.5729	6.1979
H20	4.0676	1.9416	4.0676	4.4497	2.6502	2.6502	5.0774	0.9628	5.0774	5.8604	3.0807	3.0807	4.5229	2.7965	4.5229	4.3760	2.5521	2.5521	5.0644		5.0644	6.1979	3.5729	3.5729
H21	4.0676	4.0676	1.9416	2.6502	4.4497	2.6502	5.0774	5.0774	0.9628	3.0807	5.8604	3.0807	4.5229	4.5229	2.7965	2.5521	4.3760	2.5521	5.0644	5.0644		3.5729	6.1979	3.5729
H22	2.6502	4.4497	2.6502	1.9416	4.0676	4.0676	3.0807	5.8604	3.0807	0.9628	5.0774	5.0774	2.5521	4.3760	2.5521	2.7965	4.5229	4.5229	3.5729	6.1979	3.5729		5.0644	5.0644
H23	2.6502	2.6502	4.4497	4.0676	1.9416	4.0676	3.0807	3.0807	5.8604	5.0774	0.9628	5.0774	2.5521	2.5521	4.3760	4.5229	2.7965	4.5229	3.5729	3.5729	6.1979	5.0644		5.0644
H24	4.4497	2.6502	2.6502	4.0676	4.0676	1.9416	5.8604	3.0807	3.0807	5.0774	5.0774	0.9628	4.3760	2.5521	2.5521	4.5229	4.5229	2.7965	6.1979	3.5729	3.5729	5.0644	5.0644

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.355	C1	C4	O10	113.055
C1	C4	H16	108.156	C1	C5	C2	110.355
C1	C5	O11	113.055	C1	C5	H17	108.156
C1	O7	H19	108.207	C2	C5	O11	113.055
C2	C5	H17	108.156	C2	C6	C3	110.355
C2	C6	O12	113.055	C2	C6	H18	108.156
C2	O8	H20	108.207	C3	C4	O10	113.055
C3	C4	H16	108.156	C3	C6	O12	113.055
C3	C6	H18	108.156	C3	O9	H21	108.207
C4	C1	C5	110.355	C4	C1	O7	113.055
C4	C1	H13	108.156	C4	C3	C6	110.355
C4	C3	O9	113.055	C4	C3	H15	108.156
C4	O10	H22	108.207	C5	C1	O7	113.055
C5	C1	H13	108.156	C5	C2	C6	110.355
C5	C2	O8	113.055	C5	C2	H14	108.156
C5	O11	H23	108.207	C6	C2	O8	113.055
C6	C2	H14	108.156	C6	C3	O9	113.055
C6	C3	H15	108.156	C6	O12	H24	108.207
O7	C1	H13	103.631	O8	C2	H14	103.632
O9	C3	H15	103.631	O10	C4	H16	103.632
O11	C5	H17	103.631	O12	C6	H18	103.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)