CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-685.191230
Energy at 298.15K
HF Energy	-683.288146
Nuclear repulsion energy	828.057785

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3749	3533	0.00
2	A_1g	3057	2881	0.00
3	A_1g	1473	1388	0.00
4	A_1g	1370	1291	0.00
5	A_1g	1220	1149	0.00
6	A_1g	1037	977	0.00
7	A_1g	455	428	0.00
8	A_1g	125	118	0.00
9	A_1u	1373	1293	0.00
10	A_1u	1076	1014	0.00
11	A_1u	327	308	0.00
12	A_1u	109i	103i	0.00
13	A_2g	1202	1133	0.00
14	A_2g	650	613	0.00
15	A_2g	50i	47i	0.00
16	A_2u	3747	3531	105.59
17	A_2u	3086	2907	148.04
18	A_2u	1478	1392	29.71
19	A_2u	1311	1235	1.36
20	A_2u	1154	1088	29.99
21	A_2u	586	553	0.25
22	A_2u	237	223	27.11
23	E_g	3747	3531	0.00
23	E_g	3747	3531	0.00
24	E_g	3064	2886	0.00
24	E_g	3064	2886	0.00
25	E_g	1457	1373	0.00
25	E_g	1457	1373	0.00
26	E_g	1425	1343	0.00
26	E_g	1425	1343	0.00
27	E_g	1234	1163	0.00
27	E_g	1234	1163	0.00
28	E_g	1180	1111	0.00
28	E_g	1180	1111	0.00
29	E_g	1042	982	0.00
29	E_g	1042	982	0.00
30	E_g	420	396	0.00
30	E_g	420	396	0.00
31	E_g	386	363	0.00
31	E_g	386	363	0.00
32	E_g	297	280	0.00
32	E_g	297	280	0.00
33	E_g	50i	47i	0.00
33	E_g	50i	47i	0.00
34	E_u	3748	3531	30.93
34	E_u	3748	3531	30.93
35	E_u	3052	2875	0.85
35	E_u	3052	2875	0.85
36	E_u	1455	1371	109.56
36	E_u	1455	1371	109.56
37	E_u	1396	1315	58.08
37	E_u	1396	1315	58.08
38	E_u	1222	1151	154.94
38	E_u	1222	1151	154.94
39	E_u	1184	1116	26.80
39	E_u	1184	1116	26.80
40	E_u	1014	955	265.34
40	E_u	1014	955	265.34
41	E_u	646	608	5.87
41	E_u	646	608	5.87
42	E_u	316	298	81.04
42	E_u	316	298	81.04
43	E_u	152	143	299.79
43	E_u	152	143	299.79
44	E_u	71	67	30.60
44	E_u	71	67	30.60

Unscaled Zero Point Vibrational Energy (zpe) 42732.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 40262.7 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/6-31G*

A	B	C
0.03279	0.03279	0.01715

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	0.726	0.245
C2	0.000	-1.452	0.245
C3	1.258	0.726	0.245
C4	0.000	1.452	-0.245
C5	-1.258	-0.726	-0.245
C6	1.258	-0.726	-0.245
O7	-2.449	1.414	-0.081
O8	0.000	-2.828	-0.081
O9	2.449	1.414	-0.081
O10	0.000	2.828	0.081
O11	-2.449	-1.414	0.081
O12	2.449	-1.414	0.081
H13	-1.246	0.719	1.346
H14	0.000	-1.439	1.346
H15	1.246	0.719	1.346
H16	0.000	1.439	-1.346
H17	-1.246	-0.719	-1.346
H18	1.246	-0.719	-1.346
H19	-2.516	1.452	-1.052
H20	0.000	-2.905	-1.052
H21	2.516	1.452	-1.052
H22	0.000	2.905	1.052
H23	-2.516	-1.452	1.052
H24	2.516	-1.452	1.052

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		2.5154	2.5154	1.5326	1.5326	2.9455	1.4137	3.7841	3.7841	2.4548	2.4548	4.2833	1.1016	2.7354	2.7354	2.1497	2.1497	3.3000	1.9471	4.0555	4.0555	2.6420	2.6420	4.4313
C2	2.5154		2.5154	2.9455	1.5326	1.5326	3.7841	1.4137	3.7841	4.2833	2.4548	2.4548	2.7354	1.1016	2.7354	3.3000	2.1497	2.1497	4.0555	1.9471	4.0555	4.4313	2.6420	2.6420
C3	2.5154	2.5154		1.5326	2.9455	1.5326	3.7841	3.7841	1.4137	2.4548	4.2833	2.4548	2.7354	2.7354	1.1016	2.1497	3.3000	2.1497	4.0555	4.0555	1.9471	2.6420	4.4313	2.6420
C4	1.5326	2.9455	1.5326		2.5154	2.5154	2.4548	4.2833	2.4548	1.4137	3.7841	3.7841	2.1497	3.3000	2.1497	1.1016	2.7354	2.7354	2.6420	4.4313	2.6420	1.9471	4.0555	4.0555
C5	1.5326	1.5326	2.9455	2.5154		2.5154	2.4548	2.4548	4.2833	3.7841	1.4137	3.7841	2.1497	2.1497	3.3000	2.7354	1.1016	2.7354	2.6420	2.6420	4.4313	4.0555	1.9471	4.0555
C6	2.9455	1.5326	1.5326	2.5154	2.5154		4.2833	2.4548	2.4548	3.7841	3.7841	1.4137	3.3000	2.1497	2.1497	2.7354	2.7354	1.1016	4.4313	2.6420	2.6420	4.0555	4.0555	1.9471
O7	1.4137	3.7841	3.7841	2.4548	2.4548	4.2833		4.8981	4.8981	2.8326	2.8326	5.6582	1.9917	4.0217	4.0217	2.7567	2.7567	4.4505	0.9738	5.0589	5.0589	3.0828	3.0828	5.8437
O8	3.7841	1.4137	3.7841	4.2833	2.4548	2.4548	4.8981		4.8981	5.6582	2.8326	2.8326	4.0217	1.9917	4.0217	4.4505	2.7567	2.7567	5.0589	0.9738	5.0589	5.8437	3.0828	3.0828
O9	3.7841	3.7841	1.4137	2.4548	4.2833	2.4548	4.8981	4.8981		2.8326	5.6582	2.8326	4.0217	4.0217	1.9917	2.7567	4.4505	2.7567	5.0589	5.0589	0.9738	3.0828	5.8437	3.0828
O10	2.4548	4.2833	2.4548	1.4137	3.7841	3.7841	2.8326	5.6582	2.8326		4.8981	4.8981	2.7567	4.4505	2.7567	1.9917	4.0217	4.0217	3.0828	5.8437	3.0828	0.9738	5.0589	5.0589
O11	2.4548	2.4548	4.2833	3.7841	1.4137	3.7841	2.8326	2.8326	5.6582	4.8981		4.8981	2.7567	2.7567	4.4505	4.0217	1.9917	4.0217	3.0828	3.0828	5.8437	5.0589	0.9738	5.0589
O12	4.2833	2.4548	2.4548	3.7841	3.7841	1.4137	5.6582	2.8326	2.8326	4.8981	4.8981		4.4505	2.7567	2.7567	4.0217	4.0217	1.9917	5.8437	3.0828	3.0828	5.0589	5.0589	0.9738
H13	1.1016	2.7354	2.7354	2.1497	2.1497	3.3000	1.9917	4.0217	4.0217	2.7567	2.7567	4.4505		2.4922	2.4922	3.0530	3.0530	3.9410	2.8107	4.5210	4.5210	2.5330	2.5330	4.3538
H14	2.7354	1.1016	2.7354	3.3000	2.1497	2.1497	4.0217	1.9917	4.0217	4.4505	2.7567	2.7567	2.4922		2.4922	3.9410	3.0530	3.0530	4.5210	2.8107	4.5210	4.3538	2.5330	2.5330
H15	2.7354	2.7354	1.1016	2.1497	3.3000	2.1497	4.0217	4.0217	1.9917	2.7567	4.4505	2.7567	2.4922	2.4922		3.0530	3.9410	3.0530	4.5210	4.5210	2.8107	2.5330	4.3538	2.5330
H16	2.1497	3.3000	2.1497	1.1016	2.7354	2.7354	2.7567	4.4505	2.7567	1.9917	4.0217	4.0217	3.0530	3.9410	3.0530		2.4922	2.4922	2.5330	4.3538	2.5330	2.8107	4.5210	4.5210
H17	2.1497	2.1497	3.3000	2.7354	1.1016	2.7354	2.7567	2.7567	4.4505	4.0217	1.9917	4.0217	3.0530	3.0530	3.9410	2.4922		2.4922	2.5330	2.5330	4.3538	4.5210	2.8107	4.5210
H18	3.3000	2.1497	2.1497	2.7354	2.7354	1.1016	4.4505	2.7567	2.7567	4.0217	4.0217	1.9917	3.9410	3.0530	3.0530	2.4922	2.4922		4.3538	2.5330	2.5330	4.5210	4.5210	2.8107
H19	1.9471	4.0555	4.0555	2.6420	2.6420	4.4313	0.9738	5.0589	5.0589	3.0828	3.0828	5.8437	2.8107	4.5210	4.5210	2.5330	2.5330	4.3538		5.0315	5.0315	3.5865	3.5865	6.1789
H20	4.0555	1.9471	4.0555	4.4313	2.6420	2.6420	5.0589	0.9738	5.0589	5.8437	3.0828	3.0828	4.5210	2.8107	4.5210	4.3538	2.5330	2.5330	5.0315		5.0315	6.1789	3.5865	3.5865
H21	4.0555	4.0555	1.9471	2.6420	4.4313	2.6420	5.0589	5.0589	0.9738	3.0828	5.8437	3.0828	4.5210	4.5210	2.8107	2.5330	4.3538	2.5330	5.0315	5.0315		3.5865	6.1789	3.5865
H22	2.6420	4.4313	2.6420	1.9471	4.0555	4.0555	3.0828	5.8437	3.0828	0.9738	5.0589	5.0589	2.5330	4.3538	2.5330	2.8107	4.5210	4.5210	3.5865	6.1789	3.5865		5.0315	5.0315
H23	2.6420	2.6420	4.4313	4.0555	1.9471	4.0555	3.0828	3.0828	5.8437	5.0589	0.9738	5.0589	2.5330	2.5330	4.3538	4.5210	2.8107	4.5210	3.5865	3.5865	6.1789	5.0315		5.0315
H24	4.4313	2.6420	2.6420	4.0555	4.0555	1.9471	5.8437	3.0828	3.0828	5.0589	5.0589	0.9738	4.3538	2.5330	2.5330	4.5210	4.5210	2.8107	6.1789	3.5865	3.5865	5.0315	5.0315

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.300	C1	C4	O10	112.795
C1	C4	H16	108.280	C1	C5	C2	110.300
C1	C5	O11	112.795	C1	C5	H17	108.280
C1	O7	H19	107.858	C2	C5	O11	112.795
C2	C5	H17	108.280	C2	C6	C3	110.300
C2	C6	O12	112.795	C2	C6	H18	108.280
C2	O8	H20	107.858	C3	C4	O10	112.795
C3	C4	H16	108.280	C3	C6	O12	112.795
C3	C6	H18	108.280	C3	O9	H21	107.858
C4	C1	C5	110.300	C4	C1	O7	112.795
C4	C1	H13	108.280	C4	C3	C6	110.300
C4	C3	O9	112.795	C4	C3	H15	108.280
C4	O10	H22	107.858	C5	C1	O7	112.795
C5	C1	H13	108.280	C5	C2	C6	110.300
C5	C2	O8	112.795	C5	C2	H14	108.280
C5	O11	H23	107.858	C6	C2	O8	112.795
C6	C2	H14	108.280	C6	C3	O9	112.795
C6	C3	H15	108.280	C6	O12	H24	107.858
O7	C1	H13	104.019	O8	C2	H14	104.019
O9	C3	H15	104.019	O10	C4	H16	104.019
O11	C5	H17	104.019	O12	C6	H18	104.019

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)