CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-680.752824
Energy at 298.15K
HF Energy	-679.497253
Nuclear repulsion energy	814.770472

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3501	3331	0.00
2	A_1g	3057	2908	0.00
3	A_1g	1452	1381	0.00
4	A_1g	1384	1317	0.00
5	A_1g	1147	1092	0.00
6	A_1g	1010	961	0.00
7	A_1g	433	412	0.00
8	A_1g	124	118	0.00
9	A_1u	1382	1315	0.00
10	A_1u	1020	970	0.00
11	A_1u	312	297	0.00
12	A_1u	127	121	0.00
13	A_2g	1234	1174	0.00
14	A_2g	621	591	0.00
15	A_2g	49i	46i	0.00
16	A_2u	3501	3330	2.89
17	A_2u	3090	2940	120.40
18	A_2u	1460	1389	53.76
19	A_2u	1327	1262	1.11
20	A_2u	1088	1035	26.35
21	A_2u	565	538	0.05
22	A_2u	217	206	28.04
23	E_g	3501	3330	0.00
23	E_g	3501	3330	0.00
24	E_g	3066	2917	0.00
24	E_g	3066	2917	0.00
25	E_g	1449	1379	0.00
25	E_g	1449	1379	0.00
26	E_g	1420	1351	0.00
26	E_g	1420	1351	0.00
27	E_g	1260	1198	0.00
27	E_g	1260	1198	0.00
28	E_g	1107	1053	0.00
28	E_g	1107	1053	0.00
29	E_g	966	919	0.00
29	E_g	966	919	0.00
30	E_g	398	379	0.00
30	E_g	398	379	0.00
31	E_g	375	357	0.00
31	E_g	375	357	0.00
32	E_g	295	280	0.00
32	E_g	295	280	0.00
33	E_g	112	106	0.00
33	E_g	112	106	0.00
34	E_u	3500	3330	18.50
34	E_u	3500	3330	18.50
35	E_u	3051	2903	0.16
35	E_u	3051	2903	0.16
36	E_u	1434	1364	38.96
36	E_u	1434	1364	38.96
37	E_u	1416	1347	80.69
37	E_u	1416	1347	80.69
38	E_u	1233	1173	73.25
38	E_u	1233	1173	73.25
39	E_u	1120	1065	55.62
39	E_u	1120	1065	55.62
40	E_u	946	900	225.66
40	E_u	946	900	225.66
41	E_u	623	593	6.88
41	E_u	623	593	6.88
42	E_u	285	271	109.09
42	E_u	285	271	109.09
43	E_u	188	179	327.46
43	E_u	188	179	327.46
44	E_u	77	73	11.42
44	E_u	77	73	11.42

Unscaled Zero Point Vibrational Energy (zpe) 41821.5 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 39784.8 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 MP2/3-21G*

A	B	C
0.03177	0.03177	0.01659

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

Geometric Data calculated at MP2/3-21G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.259
C2	0.000	-1.455	0.259
C3	1.260	0.728	0.259
C4	0.000	1.455	-0.259
C5	-1.260	-0.728	-0.259
C6	1.260	-0.728	-0.259
O7	-2.497	1.442	-0.039
O8	0.000	-2.883	-0.039
O9	2.497	1.442	-0.039
O10	0.000	2.883	0.039
O11	-2.497	-1.442	0.039
O12	2.497	-1.442	0.039
H13	-1.227	0.708	1.358
H14	0.000	-1.416	1.358
H15	1.227	0.708	1.358
H16	0.000	1.416	-1.358
H17	-1.227	-0.708	-1.358
H18	1.227	-0.708	-1.358
H19	-2.579	1.489	-1.028
H20	0.000	-2.979	-1.028
H21	2.579	1.489	-1.028
H22	0.000	2.979	1.028
H23	-2.579	-1.489	1.028
H24	2.579	-1.489	1.028

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		2.5201	2.5201	1.5442	1.5442	2.9556	1.4591	3.8360	3.8360	2.5068	2.5068	4.3440	1.1000	2.7190	2.7190	2.1623	2.1623	3.2952	1.9942	4.1205	4.1205	2.6920	2.6920	4.4998
C2	2.5201		2.5201	2.9556	1.5442	1.5442	3.8360	1.4591	3.8360	4.3440	2.5068	2.5068	2.7190	1.1000	2.7190	3.2952	2.1623	2.1623	4.1205	1.9942	4.1205	4.4998	2.6920	2.6920
C3	2.5201	2.5201		1.5442	2.9556	1.5442	3.8360	3.8360	1.4591	2.5068	4.3440	2.5068	2.7190	2.7190	1.1000	2.1623	3.2952	2.1623	4.1205	4.1205	1.9942	2.6920	4.4998	2.6920
C4	1.5442	2.9556	1.5442		2.5201	2.5201	2.5068	4.3440	2.5068	1.4591	3.8360	3.8360	2.1623	3.2952	2.1623	1.1000	2.7190	2.7190	2.6920	4.4998	2.6920	1.9942	4.1205	4.1205
C5	1.5442	1.5442	2.9556	2.5201		2.5201	2.5068	2.5068	4.3440	3.8360	1.4591	3.8360	2.1623	2.1623	3.2952	2.7190	1.1000	2.7190	2.6920	2.6920	4.4998	4.1205	1.9942	4.1205
C6	2.9556	1.5442	1.5442	2.5201	2.5201		4.3440	2.5068	2.5068	3.8360	3.8360	1.4591	3.2952	2.1623	2.1623	2.7190	2.7190	1.1000	4.4998	2.6920	2.6920	4.1205	4.1205	1.9942
O7	1.4591	3.8360	3.8360	2.5068	2.5068	4.3440		4.9943	4.9943	2.8845	2.8845	5.7674	2.0255	4.0442	4.0442	2.8243	2.8243	4.4977	0.9940	5.1724	5.1724	3.1202	3.1202	5.9583
O8	3.8360	1.4591	3.8360	4.3440	2.5068	2.5068	4.9943		4.9943	5.7674	2.8845	2.8845	4.0442	2.0255	4.0442	4.4977	2.8243	2.8243	5.1724	0.9940	5.1724	5.9583	3.1202	3.1202
O9	3.8360	3.8360	1.4591	2.5068	4.3440	2.5068	4.9943	4.9943		2.8845	5.7674	2.8845	4.0442	4.0442	2.0255	2.8243	4.4977	2.8243	5.1724	5.1724	0.9940	3.1202	5.9583	3.1202
O10	2.5068	4.3440	2.5068	1.4591	3.8360	3.8360	2.8845	5.7674	2.8845		4.9943	4.9943	2.8243	4.4977	2.8243	2.0255	4.0442	4.0442	3.1202	5.9583	3.1202	0.9940	5.1724	5.1724
O11	2.5068	2.5068	4.3440	3.8360	1.4591	3.8360	2.8845	2.8845	5.7674	4.9943		4.9943	2.8243	2.8243	4.4977	4.0442	2.0255	4.0442	3.1202	3.1202	5.9583	5.1724	0.9940	5.1724
O12	4.3440	2.5068	2.5068	3.8360	3.8360	1.4591	5.7674	2.8845	2.8845	4.9943	4.9943		4.4977	2.8243	2.8243	4.0442	4.0442	2.0255	5.9583	3.1202	3.1202	5.1724	5.1724	0.9940
H13	1.1000	2.7190	2.7190	2.1623	2.1623	3.2952	2.0255	4.0442	4.0442	2.8243	2.8243	4.4977		2.4534	2.4534	3.0630	3.0630	3.9244	2.8519	4.5596	4.5596	2.6015	2.6015	4.4074
H14	2.7190	1.1000	2.7190	3.2952	2.1623	2.1623	4.0442	2.0255	4.0442	4.4977	2.8243	2.8243	2.4534		2.4534	3.9244	3.0630	3.0630	4.5596	2.8519	4.5596	4.4073	2.6015	2.6015
H15	2.7190	2.7190	1.1000	2.1623	3.2952	2.1623	4.0442	4.0442	2.0255	2.8243	4.4977	2.8243	2.4534	2.4534		3.0630	3.9244	3.0630	4.5596	4.5596	2.8519	2.6015	4.4074	2.6015
H16	2.1623	3.2952	2.1623	1.1000	2.7190	2.7190	2.8243	4.4977	2.8243	2.0255	4.0442	4.0442	3.0630	3.9244	3.0630		2.4534	2.4534	2.6015	4.4073	2.6015	2.8519	4.5596	4.5596
H17	2.1623	2.1623	3.2952	2.7190	1.1000	2.7190	2.8243	2.8243	4.4977	4.0442	2.0255	4.0442	3.0630	3.0630	3.9244	2.4534		2.4534	2.6015	2.6015	4.4074	4.5596	2.8519	4.5596
H18	3.2952	2.1623	2.1623	2.7190	2.7190	1.1000	4.4977	2.8243	2.8243	4.0442	4.0442	2.0255	3.9244	3.0630	3.0630	2.4534	2.4534		4.4074	2.6015	2.6015	4.5596	4.5596	2.8519
H19	1.9942	4.1205	4.1205	2.6920	2.6920	4.4998	0.9940	5.1724	5.1724	3.1202	3.1202	5.9583	2.8519	4.5596	4.5596	2.6015	2.6015	4.4074		5.1590	5.1590	3.6193	3.6193	6.3020
H20	4.1205	1.9942	4.1205	4.4998	2.6920	2.6920	5.1724	0.9940	5.1724	5.9583	3.1202	3.1202	4.5596	2.8519	4.5596	4.4073	2.6015	2.6015	5.1590		5.1590	6.3020	3.6193	3.6193
H21	4.1205	4.1205	1.9942	2.6920	4.4998	2.6920	5.1724	5.1724	0.9940	3.1202	5.9583	3.1202	4.5596	4.5596	2.8519	2.6015	4.4074	2.6015	5.1590	5.1590		3.6193	6.3020	3.6193
H22	2.6920	4.4998	2.6920	1.9942	4.1205	4.1205	3.1202	5.9583	3.1202	0.9940	5.1724	5.1724	2.6015	4.4073	2.6015	2.8519	4.5596	4.5596	3.6193	6.3020	3.6193		5.1590	5.1590
H23	2.6920	2.6920	4.4998	4.1205	1.9942	4.1205	3.1202	3.1202	5.9583	5.1724	0.9940	5.1724	2.6015	2.6015	4.4074	4.5596	2.8519	4.5596	3.6193	3.6193	6.3020	5.1590		5.1590
H24	4.4998	2.6920	2.6920	4.1205	4.1205	1.9942	5.9583	3.1202	3.1202	5.1724	5.1724	0.9940	4.4074	2.6015	2.6015	4.5596	4.5596	2.8519	6.3020	3.6193	3.6193	5.1590	5.1590

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.370	C1	C4	O10	113.139
C1	C4	H16	108.558	C1	C5	C2	109.370
C1	C5	O11	113.139	C1	C5	H17	108.558
C1	O7	H19	107.249	C2	C5	O11	113.139
C2	C5	H17	108.558	C2	C6	C3	109.370
C2	C6	O12	113.139	C2	C6	H18	108.558
C2	O8	H20	107.249	C3	C4	O10	113.139
C3	C4	H16	108.558	C3	C6	O12	113.139
C3	C6	H18	108.558	C3	O9	H21	107.249
C4	C1	C5	109.370	C4	C1	O7	113.139
C4	C1	H13	108.558	C4	C3	C6	109.370
C4	C3	O9	113.139	C4	C3	H15	108.558
C4	O10	H22	107.249	C5	C1	O7	113.139
C5	C1	H13	108.558	C5	C2	C6	109.370
C5	C2	O8	113.139	C5	C2	H14	108.558
C5	O11	H23	107.249	C6	C2	O8	113.139
C6	C2	H14	108.558	C6	C3	O9	113.139
C6	C3	H15	108.558	C6	O12	H24	107.249
O7	C1	H13	103.767	O8	C2	H14	103.767
O9	C3	H15	103.767	O10	C4	H16	103.767
O11	C5	H17	103.767	O12	C6	H18	103.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)