CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-684.389463
Energy at 298.15K
HF Energy	-683.142472
Nuclear repulsion energy	804.486477

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3643	3516	0.00
2	A_1g	3057	2951	0.00
3	A_1g	1443	1393	0.00
4	A_1g	1333	1287	0.00
5	A_1g	1112	1073	0.00
6	A_1g	989	954	0.00
7	A_1g	420	406	0.00
8	A_1g	103	100	0.00
9	A_1u	1359	1312	0.00
10	A_1u	1023	988	0.00
11	A_1u	321	310	0.00
12	A_1u	86i	83i	0.00
13	A_2g	1200	1159	0.00
14	A_2g	606	585	0.00
15	A_2g	202i	195i	0.00
16	A_2u	3642	3515	32.17
17	A_2u	3080	2973	145.27
18	A_2u	1452	1402	23.81
19	A_2u	1264	1220	2.91
20	A_2u	1046	1010	27.67
21	A_2u	540	521	0.01
22	A_2u	223	215	34.08
23	E_g	3641	3515	0.00
23	E_g	3641	3515	0.00
24	E_g	3062	2955	0.00
24	E_g	3062	2955	0.00
25	E_g	1424	1374	0.00
25	E_g	1424	1374	0.00
26	E_g	1399	1351	0.00
26	E_g	1399	1351	0.00
27	E_g	1203	1162	0.00
27	E_g	1203	1162	0.00
28	E_g	1096	1058	0.00
28	E_g	1096	1058	0.00
29	E_g	939	907	0.00
29	E_g	939	907	0.00
30	E_g	393	380	0.00
30	E_g	393	380	0.00
31	E_g	359	347	0.00
31	E_g	359	347	0.00
32	E_g	291	281	0.00
32	E_g	291	281	0.00
33	E_g	85i	82i	0.00
33	E_g	85i	82i	0.00
34	E_u	3641	3515	48.96
34	E_u	3641	3515	48.96
35	E_u	3053	2947	3.45
35	E_u	3053	2947	3.45
36	E_u	1403	1355	56.82
36	E_u	1403	1355	56.82
37	E_u	1370	1323	33.88
37	E_u	1370	1323	33.88
38	E_u	1191	1149	123.94
38	E_u	1191	1149	123.94
39	E_u	1096	1058	30.78
39	E_u	1096	1058	30.78
40	E_u	919	887	284.12
40	E_u	919	887	284.12
41	E_u	609	588	7.44
41	E_u	609	588	7.44
42	E_u	289	279	63.71
42	E_u	289	279	63.71
43	E_u	70	68	39.00
43	E_u	70	68	39.00
44	E_u	81i	78i	416.63
44	E_u	81i	78i	416.63

Unscaled Zero Point Vibrational Energy (zpe) 41066.9 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 39641.9 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/SDD

A	B	C
0.03095	0.03095	0.01615

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

Geometric Data calculated at MP2/SDD

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.281	0.739	0.261
C2	0.000	-1.479	0.261
C3	1.281	0.739	0.261
C4	0.000	1.479	-0.261
C5	-1.281	-0.739	-0.261
C6	1.281	-0.739	-0.261
O7	-2.526	1.458	-0.055
O8	0.000	-2.916	-0.055
O9	2.526	1.458	-0.055
O10	0.000	2.916	0.055
O11	-2.526	-1.458	0.055
O12	2.526	-1.458	0.055
H13	-1.277	0.737	1.369
H14	0.000	-1.474	1.369
H15	1.277	0.737	1.369
H16	0.000	1.474	-1.369
H17	-1.277	-0.737	-1.369
H18	1.277	-0.737	-1.369
H19	-2.653	1.532	-1.031
H20	0.000	-3.063	-1.031
H21	2.653	1.532	-1.031
H22	0.000	3.063	1.031
H23	-2.653	-1.532	1.031
H24	2.653	-1.532	1.031

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		2.5610	2.5610	1.5679	1.5679	3.0029	1.4722	3.8865	3.8865	2.5342	2.5342	4.3999	1.1081	2.7872	2.7872	2.1991	2.1991	3.3729	2.0440	4.2149	4.2149	2.7627	2.7627	4.6065
C2	2.5610		2.5610	3.0029	1.5679	1.5679	3.8865	1.4722	3.8865	4.3999	2.5342	2.5342	2.7872	1.1081	2.7872	3.3729	2.1991	2.1991	4.2149	2.0440	4.2149	4.6065	2.7627	2.7627
C3	2.5610	2.5610		1.5679	3.0029	1.5679	3.8865	3.8865	1.4722	2.5342	4.3999	2.5342	2.7872	2.7872	1.1081	2.1991	3.3729	2.1991	4.2149	4.2149	2.0440	2.7627	4.6065	2.7627
C4	1.5679	3.0029	1.5679		2.5610	2.5610	2.5342	4.3999	2.5342	1.4722	3.8865	3.8865	2.1991	3.3729	2.1991	1.1081	2.7872	2.7872	2.7627	4.6065	2.7627	2.0440	4.2149	4.2149
C5	1.5679	1.5679	3.0029	2.5610		2.5610	2.5342	2.5342	4.3999	3.8865	1.4722	3.8865	2.1991	2.1991	3.3729	2.7872	1.1081	2.7872	2.7627	2.7627	4.6065	4.2149	2.0440	4.2149
C6	3.0029	1.5679	1.5679	2.5610	2.5610		4.3999	2.5342	2.5342	3.8865	3.8865	1.4722	3.3729	2.1991	2.1991	2.7872	2.7872	1.1081	4.6065	2.7627	2.7627	4.2149	4.2149	2.0440
O7	1.4722	3.8865	3.8865	2.5342	2.5342	4.3999		5.0515	5.0515	2.9186	2.9186	5.8340	2.0269	4.1242	4.1242	2.8469	2.8469	4.5832	0.9860	5.2700	5.2700	3.1835	3.1835	6.0774
O8	3.8865	1.4722	3.8865	4.3999	2.5342	2.5342	5.0515		5.0515	5.8340	2.9186	2.9186	4.1242	2.0269	4.1242	4.5832	2.8469	2.8469	5.2700	0.9860	5.2700	6.0774	3.1835	3.1835
O9	3.8865	3.8865	1.4722	2.5342	4.3999	2.5342	5.0515	5.0515		2.9186	5.8340	2.9186	4.1242	4.1242	2.0269	2.8469	4.5832	2.8469	5.2700	5.2700	0.9860	3.1835	6.0774	3.1835
O10	2.5342	4.3999	2.5342	1.4722	3.8865	3.8865	2.9186	5.8340	2.9186		5.0515	5.0515	2.8469	4.5832	2.8469	2.0269	4.1242	4.1242	3.1835	6.0774	3.1835	0.9860	5.2700	5.2700
O11	2.5342	2.5342	4.3999	3.8865	1.4722	3.8865	2.9186	2.9186	5.8340	5.0515		5.0515	2.8469	2.8469	4.5832	4.1242	2.0269	4.1242	3.1835	3.1835	6.0774	5.2700	0.9860	5.2700
O12	4.3999	2.5342	2.5342	3.8865	3.8865	1.4722	5.8340	2.9186	2.9186	5.0515	5.0515		4.5832	2.8469	2.8469	4.1242	4.1242	2.0269	6.0774	3.1835	3.1835	5.2700	5.2700	0.9860
H13	1.1081	2.7872	2.7872	2.1991	2.1991	3.3729	2.0269	4.1242	4.1242	2.8469	2.8469	4.5832		2.5538	2.5538	3.1095	3.1095	4.0239	2.8776	4.6723	4.6723	2.6748	2.6748	4.5502
H14	2.7872	1.1081	2.7872	3.3729	2.1991	2.1991	4.1242	2.0269	4.1242	4.5832	2.8469	2.8469	2.5538		2.5538	4.0239	3.1095	3.1095	4.6723	2.8776	4.6723	4.5502	2.6748	2.6748
H15	2.7872	2.7872	1.1081	2.1991	3.3729	2.1991	4.1242	4.1242	2.0269	2.8469	4.5832	2.8469	2.5538	2.5538		3.1095	4.0239	3.1095	4.6723	4.6723	2.8776	2.6748	4.5502	2.6748
H16	2.1991	3.3729	2.1991	1.1081	2.7872	2.7872	2.8469	4.5832	2.8469	2.0269	4.1242	4.1242	3.1095	4.0239	3.1095		2.5538	2.5538	2.6748	4.5502	2.6748	2.8776	4.6723	4.6723
H17	2.1991	2.1991	3.3729	2.7872	1.1081	2.7872	2.8469	2.8469	4.5832	4.1242	2.0269	4.1242	3.1095	3.1095	4.0239	2.5538		2.5538	2.6748	2.6748	4.5502	4.6723	2.8776	4.6723
H18	3.3729	2.1991	2.1991	2.7872	2.7872	1.1081	4.5832	2.8469	2.8469	4.1242	4.1242	2.0269	4.0239	3.1095	3.1095	2.5538	2.5538		4.5502	2.6748	2.6748	4.6723	4.6723	2.8776
H19	2.0440	4.2149	4.2149	2.7627	2.7627	4.6065	0.9860	5.2700	5.2700	3.1835	3.1835	6.0774	2.8776	4.6723	4.6723	2.6748	2.6748	4.5502		5.3055	5.3055	3.6919	3.6919	6.4636
H20	4.2149	2.0440	4.2149	4.6065	2.7627	2.7627	5.2700	0.9860	5.2700	6.0774	3.1835	3.1835	4.6723	2.8776	4.6723	4.5502	2.6748	2.6748	5.3055		5.3055	6.4636	3.6919	3.6919
H21	4.2149	4.2149	2.0440	2.7627	4.6065	2.7627	5.2700	5.2700	0.9860	3.1835	6.0774	3.1835	4.6723	4.6723	2.8776	2.6748	4.5502	2.6748	5.3055	5.3055		3.6919	6.4636	3.6919
H22	2.7627	4.6065	2.7627	2.0440	4.2149	4.2149	3.1835	6.0774	3.1835	0.9860	5.2700	5.2700	2.6748	4.5502	2.6748	2.8776	4.6723	4.6723	3.6919	6.4636	3.6919		5.3055	5.3055
H23	2.7627	2.7627	4.6065	4.2149	2.0440	4.2149	3.1835	3.1835	6.0774	5.2700	0.9860	5.2700	2.6748	2.6748	4.5502	4.6723	2.8776	4.6723	3.6919	3.6919	6.4636	5.3055		5.3055
H24	4.6065	2.7627	2.7627	4.2149	4.2149	2.0440	6.0774	3.1835	3.1835	5.2700	5.2700	0.9860	4.5502	2.6748	2.6748	4.6723	4.6723	2.8776	6.4636	3.6919	3.6919	5.3055	5.3055

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.511	C1	C4	O10	112.895
C1	C4	H16	109.324	C1	C5	C2	109.511
C1	C5	O11	112.895	C1	C5	H17	109.324
C1	O7	H19	110.959	C2	C5	O11	112.895
C2	C5	H17	109.324	C2	C6	C3	109.511
C2	C6	O12	112.895	C2	C6	H18	109.324
C2	O8	H20	110.959	C3	C4	O10	112.895
C3	C4	H16	109.324	C3	C6	O12	112.895
C3	C6	H18	109.324	C3	O9	H21	110.959
C4	C1	C5	109.511	C4	C1	O7	112.895
C4	C1	H13	109.324	C4	C3	C6	109.511
C4	C3	O9	112.895	C4	C3	H15	109.324
C4	O10	H22	110.959	C5	C1	O7	112.895
C5	C1	H13	109.324	C5	C2	C6	109.511
C5	C2	O8	112.895	C5	C2	H14	109.324
C5	O11	H23	110.959	C6	C2	O8	112.895
C6	C2	H14	109.324	C6	C3	O9	112.895
C6	C3	H15	109.324	C6	O12	H24	110.959
O7	C1	H13	102.621	O8	C2	H14	102.621
O9	C3	H15	102.621	O10	C4	H16	102.621
O11	C5	H17	102.621	O12	C6	H18	102.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)