CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-686.211160
Energy at 298.15K
HF Energy	-683.585896
Nuclear repulsion energy	834.141685

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3852	3657	0.00
2	A_1g	3041	2887	0.00
3	A_1g	1437	1364	0.00
4	A_1g	1346	1278	0.00
5	A_1g	1217	1155	0.00
6	A_1g	1021	969	0.00
7	A_1g	455	432	0.00
8	A_1g	122	115	0.00
9	A_1u	1347	1279	0.00
10	A_1u	1077	1023	0.00
11	A_1u	323	306	0.00
12	A_1u	120i	114i	0.00
13	A_2g	1187	1127	0.00
14	A_2g	651	619	0.00
15	A_2g	52i	49i	0.00
16	A_2u	3851	3656	133.42
17	A_2u	3074	2918	132.46
18	A_2u	1439	1366	18.89
19	A_2u	1282	1218	0.00
20	A_2u	1140	1082	29.24
21	A_2u	584	554	0.17
22	A_2u	229	217	23.33
23	E_g	3851	3656	0.00
23	E_g	3851	3656	0.00
24	E_g	3052	2898	0.00
24	E_g	3052	2898	0.00
25	E_g	1425	1353	0.00
25	E_g	1425	1353	0.00
26	E_g	1396	1325	0.00
26	E_g	1396	1325	0.00
27	E_g	1213	1152	0.00
27	E_g	1213	1152	0.00
28	E_g	1174	1114	0.00
28	E_g	1174	1114	0.00
29	E_g	1040	988	0.00
29	E_g	1040	988	0.00
30	E_g	409	388	0.00
30	E_g	409	388	0.00
31	E_g	385	365	0.00
31	E_g	385	365	0.00
32	E_g	290	275	0.00
32	E_g	290	275	0.00
33	E_g	57i	54i	0.00
33	E_g	57i	54i	0.00
34	E_u	3851	3656	39.81
34	E_u	3851	3656	39.81
35	E_u	3037	2884	3.48
35	E_u	3037	2884	3.48
36	E_u	1425	1353	107.19
36	E_u	1425	1353	107.19
37	E_u	1372	1302	32.38
37	E_u	1372	1302	32.38
38	E_u	1212	1151	162.45
38	E_u	1212	1151	162.45
39	E_u	1176	1116	7.60
39	E_u	1176	1116	7.60
40	E_u	1005	954	261.75
40	E_u	1005	954	261.75
41	E_u	631	599	3.15
41	E_u	631	599	3.15
42	E_u	316	300	53.56
42	E_u	316	300	53.56
43	E_u	133	126	273.01
43	E_u	133	126	273.01
44	E_u	69	65	20.99
44	E_u	69	65	20.99

Unscaled Zero Point Vibrational Energy (zpe) 42654.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40496.6 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/cc-pVTZ

A	B	C
0.03327	0.03327	0.01740

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.249	0.721	0.243
C2	0.000	-1.442	0.243
C3	1.249	0.721	0.243
C4	0.000	1.442	-0.243
C5	-1.249	-0.721	-0.243
C6	1.249	-0.721	-0.243
O7	-2.431	1.404	-0.088
O8	0.000	-2.808	-0.088
O9	2.431	1.404	-0.088
O10	0.000	2.808	0.088
O11	-2.431	-1.404	0.088
O12	2.431	-1.404	0.088
H13	-1.234	0.712	1.335
H14	0.000	-1.425	1.335
H15	1.234	0.712	1.335
H16	0.000	1.425	-1.335
H17	-1.234	-0.712	-1.335
H18	1.234	-0.712	-1.335
H19	-2.495	1.441	-1.047
H20	0.000	-2.881	-1.047
H21	2.495	1.441	-1.047
H22	0.000	2.881	1.047
H23	-2.495	-1.441	1.047
H24	2.495	-1.441	1.047

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		2.4973	2.4973	1.5215	1.5215	2.9243	1.4053	3.7575	3.7575	2.4366	2.4366	4.2521	1.0925	2.7122	2.7122	2.1318	2.1318	3.2722	1.9328	4.0246	4.0246	2.6215	2.6215	4.3971
C2	2.4973		2.4973	2.9243	1.5215	1.5215	3.7575	1.4053	3.7575	4.2521	2.4366	2.4366	2.7122	1.0925	2.7122	3.2722	2.1318	2.1318	4.0246	1.9328	4.0246	4.3971	2.6215	2.6215
C3	2.4973	2.4973		1.5215	2.9243	1.5215	3.7575	3.7575	1.4053	2.4366	4.2521	2.4366	2.7122	2.7122	1.0925	2.1318	3.2722	2.1318	4.0246	4.0246	1.9328	2.6215	4.3971	2.6215
C4	1.5215	2.9243	1.5215		2.4973	2.4973	2.4366	4.2521	2.4366	1.4053	3.7575	3.7575	2.1318	3.2722	2.1318	1.0925	2.7122	2.7122	2.6215	4.3971	2.6215	1.9328	4.0246	4.0246
C5	1.5215	1.5215	2.9243	2.4973		2.4973	2.4366	2.4366	4.2521	3.7575	1.4053	3.7575	2.1318	2.1318	3.2722	2.7122	1.0925	2.7122	2.6215	2.6215	4.3971	4.0246	1.9328	4.0246
C6	2.9243	1.5215	1.5215	2.4973	2.4973		4.2521	2.4366	2.4366	3.7575	3.7575	1.4053	3.2722	2.1318	2.1318	2.7122	2.7122	1.0925	4.3971	2.6215	2.6215	4.0246	4.0246	1.9328
O7	1.4053	3.7575	3.7575	2.4366	2.4366	4.2521		4.8627	4.8627	2.8131	2.8131	5.6178	1.9847	3.9923	3.9923	2.7325	2.7325	4.4120	0.9617	5.0190	5.0190	3.0633	3.0633	5.8008
O8	3.7575	1.4053	3.7575	4.2521	2.4366	2.4366	4.8627		4.8627	5.6178	2.8131	2.8131	3.9923	1.9847	3.9923	4.4120	2.7325	2.7325	5.0190	0.9617	5.0190	5.8008	3.0633	3.0633
O9	3.7575	3.7575	1.4053	2.4366	4.2521	2.4366	4.8627	4.8627		2.8131	5.6178	2.8131	3.9923	3.9923	1.9847	2.7325	4.4120	2.7325	5.0190	5.0190	0.9617	3.0633	5.8008	3.0633
O10	2.4366	4.2521	2.4366	1.4053	3.7575	3.7575	2.8131	5.6178	2.8131		4.8627	4.8627	2.7325	4.4120	2.7325	1.9847	3.9923	3.9923	3.0633	5.8008	3.0633	0.9617	5.0190	5.0190
O11	2.4366	2.4366	4.2521	3.7575	1.4053	3.7575	2.8131	2.8131	5.6178	4.8627		4.8627	2.7325	2.7325	4.4120	3.9923	1.9847	3.9923	3.0633	3.0633	5.8008	5.0190	0.9617	5.0190
O12	4.2521	2.4366	2.4366	3.7575	3.7575	1.4053	5.6178	2.8131	2.8131	4.8627	4.8627		4.4120	2.7325	2.7325	3.9923	3.9923	1.9847	5.8008	3.0633	3.0633	5.0190	5.0190	0.9617
H13	1.0925	2.7122	2.7122	2.1318	2.1318	3.2722	1.9847	3.9923	3.9923	2.7325	2.7325	4.4120		2.4676	2.4676	3.0267	3.0267	3.9051	2.7924	4.4845	4.4845	2.5116	2.5116	4.3153
H14	2.7122	1.0925	2.7122	3.2722	2.1318	2.1318	3.9923	1.9847	3.9923	4.4120	2.7325	2.7325	2.4676		2.4676	3.9051	3.0267	3.0267	4.4845	2.7924	4.4845	4.3153	2.5116	2.5116
H15	2.7122	2.7122	1.0925	2.1318	3.2722	2.1318	3.9923	3.9923	1.9847	2.7325	4.4120	2.7325	2.4676	2.4676		3.0267	3.9051	3.0267	4.4845	4.4845	2.7924	2.5116	4.3153	2.5116
H16	2.1318	3.2722	2.1318	1.0925	2.7122	2.7122	2.7325	4.4120	2.7325	1.9847	3.9923	3.9923	3.0267	3.9051	3.0267		2.4676	2.4676	2.5116	4.3153	2.5116	2.7924	4.4845	4.4845
H17	2.1318	2.1318	3.2722	2.7122	1.0925	2.7122	2.7325	2.7325	4.4120	3.9923	1.9847	3.9923	3.0267	3.0267	3.9051	2.4676		2.4676	2.5116	2.5116	4.3153	4.4845	2.7924	4.4845
H18	3.2722	2.1318	2.1318	2.7122	2.7122	1.0925	4.4120	2.7325	2.7325	3.9923	3.9923	1.9847	3.9051	3.0267	3.0267	2.4676	2.4676		4.3153	2.5116	2.5116	4.4845	4.4845	2.7924
H19	1.9328	4.0246	4.0246	2.6215	2.6215	4.3971	0.9617	5.0190	5.0190	3.0633	3.0633	5.8008	2.7924	4.4845	4.4845	2.5116	2.5116	4.3153		4.9901	4.9901	3.5620	3.5620	6.1310
H20	4.0246	1.9328	4.0246	4.3971	2.6215	2.6215	5.0190	0.9617	5.0190	5.8008	3.0633	3.0633	4.4845	2.7924	4.4845	4.3153	2.5116	2.5116	4.9901		4.9901	6.1310	3.5620	3.5620
H21	4.0246	4.0246	1.9328	2.6215	4.3971	2.6215	5.0190	5.0190	0.9617	3.0633	5.8008	3.0633	4.4845	4.4845	2.7924	2.5116	4.3153	2.5116	4.9901	4.9901		3.5620	6.1310	3.5620
H22	2.6215	4.3971	2.6215	1.9328	4.0246	4.0246	3.0633	5.8008	3.0633	0.9617	5.0190	5.0190	2.5116	4.3153	2.5116	2.7924	4.4845	4.4845	3.5620	6.1310	3.5620		4.9901	4.9901
H23	2.6215	2.6215	4.3971	4.0246	1.9328	4.0246	3.0633	3.0633	5.8008	5.0190	0.9617	5.0190	2.5116	2.5116	4.3153	4.4845	2.7924	4.4845	3.5620	3.5620	6.1310	4.9901		4.9901
H24	4.3971	2.6215	2.6215	4.0246	4.0246	1.9328	5.8008	3.0633	3.0633	5.0190	5.0190	0.9617	4.3153	2.5116	2.5116	4.4845	4.4845	2.7924	6.1310	3.5620	3.5620	4.9901	4.9901

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.311	C1	C4	O10	112.657
C1	C4	H16	108.167	C1	C5	C2	110.311
C1	C5	O11	112.657	C1	C5	H17	108.167
C1	O7	H19	108.020	C2	C5	O11	112.657
C2	C5	H17	108.167	C2	C6	C3	110.311
C2	C6	O12	112.657	C2	C6	H18	108.167
C2	O8	H20	108.020	C3	C4	O10	112.657
C3	C4	H16	108.167	C3	C6	O12	112.657
C3	C6	H18	108.167	C3	O9	H21	108.020
C4	C1	C5	110.311	C4	C1	O7	112.657
C4	C1	H13	108.167	C4	C3	C6	110.311
C4	C3	O9	112.657	C4	C3	H15	108.167
C4	O10	H22	108.020	C5	C1	O7	112.657
C5	C1	H13	108.167	C5	C2	C6	110.311
C5	C2	O8	112.657	C5	C2	H14	108.167
C5	O11	H23	108.020	C6	C2	O8	112.657
C6	C2	H14	108.167	C6	C3	O9	112.657
C6	C3	H15	108.167	C6	O12	H24	108.020
O7	C1	H13	104.535	O8	C2	H14	104.535
O9	C3	H15	104.535	O10	C4	H16	104.535
O11	C5	H17	104.535	O12	C6	H18	104.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)