CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-686.561992
Energy at 298.15K	-686.577663
HF Energy	-685.915616
Nuclear repulsion energy	826.988799

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 B2PLYP=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3799	3641	0.00
2	A_1g	3014	2889	0.00
3	A_1g	1451	1391	0.00
4	A_1g	1354	1297	0.00
5	A_1g	1203	1153	0.00
6	A_1g	1020	978	0.00
7	A_1g	449	430	0.00
8	A_1g	123	118	0.00
9	A_1u	1339	1284	0.00
10	A_1u	1051	1007	0.00
11	A_1u	323	310	0.00
12	A_1u	109	105	0.00
13	A_2g	1169	1121	0.00
14	A_2g	645	618	0.00
15	A_2g	154	148	0.00
16	A_2u	3797	3640	22.06
17	A_2u	3797	3640	22.07
18	A_2u	3797	3639	100.08
19	A_2u	3797	3639	0.01
20	A_2u	3797	3639	0.01
21	A_2u	3043	2916	192.02
22	A_2u	1452	1392	27.41
23	A_2u	1289	1235	0.95
23	A_2u	1145	1097	28.36
24	A_2u	579	555	0.31
24	A_2u	237	227	21.27
25	E_g	3018	2892	0.00
25	E_g	3018	2892	0.00
26	E_g	1434	1374	0.00
26	E_g	1434	1374	0.00
27	E_g	1393	1335	0.00
27	E_g	1393	1335	0.00
28	E_g	1215	1164	0.00
28	E_g	1215	1164	0.00
29	E_g	1162	1114	0.00
29	E_g	1162	1114	0.00
30	E_g	1027	985	0.00
30	E_g	1027	985	0.00
31	E_g	417	400	0.00
31	E_g	417	400	0.00
32	E_g	381	365	0.00
32	E_g	381	365	0.00
33	E_g	298	285	0.00
33	E_g	298	285	0.00
34	E_g	128	123	0.00
34	E_g	128	123	0.00
35	E_u	3006	2881	1.05
35	E_u	3006	2881	1.05
36	E_u	1433	1373	140.12
36	E_u	1433	1373	140.13
37	E_u	1371	1314	39.15
37	E_u	1371	1314	39.16
38	E_u	1207	1157	133.49
38	E_u	1207	1157	133.51
39	E_u	1160	1112	40.40
39	E_u	1160	1112	40.43
40	E_u	1000	959	243.38
40	E_u	1000	959	243.38
41	E_u	637	611	7.13
41	E_u	637	611	7.13
42	E_u	317	304	102.62
42	E_u	317	304	102.58
43	E_u	203	195	237.58
43	E_u	203	195	237.67
44	E_u	74	71	5.70
44	E_u	74	71	5.70

Unscaled Zero Point Vibrational Energy (zpe) 42845.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 41066.9 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.03268	0.03268	0.01709

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	0.730	0.242
C2	0.000	-1.460	0.242
C3	1.264	0.730	0.242
C4	0.000	1.460	-0.242
C5	-1.264	-0.730	-0.242
C6	1.264	-0.730	-0.242
O7	-2.452	1.416	-0.087
O8	0.000	-2.831	-0.087
O9	2.452	1.416	-0.087
O10	0.000	2.831	0.087
O11	-2.452	-1.416	0.087
O12	2.452	-1.416	0.087
H13	-1.253	0.724	1.350
H14	0.000	-1.447	1.350
H15	1.253	0.724	1.350
H16	0.000	1.447	-1.350
H17	-1.253	-0.724	-1.350
H18	1.253	-0.724	-1.350
H19	-2.511	1.450	-1.053
H20	0.000	-2.900	-1.053
H21	2.511	1.450	-1.053
H22	0.000	2.900	1.053
H23	-2.511	-1.450	1.053
H24	2.511	-1.450	1.053

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		2.5285	2.5285	1.5381	1.5381	2.9596	1.4106	3.7934	3.7934	2.4573	2.4573	4.2940	1.1076	2.7503	2.7503	2.1557	2.1557	3.3143	1.9367	4.0561	4.0561	2.6390	2.6390	4.4345
C2	2.5285		2.5285	2.9596	1.5381	1.5381	3.7934	1.4106	3.7934	4.2940	2.4573	2.4573	2.7503	1.1076	2.7503	3.3143	2.1557	2.1557	4.0561	1.9367	4.0561	4.4345	2.6390	2.6390
C3	2.5285	2.5285		1.5381	2.9596	1.5381	3.7934	3.7934	1.4106	2.4573	4.2940	2.4573	2.7503	2.7503	1.1076	2.1557	3.3143	2.1557	4.0561	4.0561	1.9367	2.6390	4.4345	2.6390
C4	1.5381	2.9596	1.5381		2.5285	2.5285	2.4573	4.2940	2.4573	1.4106	3.7934	3.7934	2.1557	3.3143	2.1557	1.1076	2.7503	2.7503	2.6390	4.4345	2.6390	1.9367	4.0561	4.0561
C5	1.5381	1.5381	2.9596	2.5285		2.5285	2.4573	2.4573	4.2940	3.7934	1.4106	3.7934	2.1557	2.1557	3.3143	2.7503	1.1076	2.7503	2.6390	2.6390	4.4345	4.0561	1.9367	4.0561
C6	2.9596	1.5381	1.5381	2.5285	2.5285		4.2940	2.4573	2.4573	3.7934	3.7934	1.4106	3.3143	2.1557	2.1557	2.7503	2.7503	1.1076	4.4345	2.6390	2.6390	4.0561	4.0561	1.9367
O7	1.4106	3.7934	3.7934	2.4573	2.4573	4.2940		4.9041	4.9041	2.8368	2.8368	5.6655	1.9954	4.0340	4.0340	2.7581	2.7581	4.4608	0.9677	5.0567	5.0567	3.0847	3.0847	5.8437
O8	3.7934	1.4106	3.7934	4.2940	2.4573	2.4573	4.9041		4.9041	5.6655	2.8368	2.8368	4.0340	1.9954	4.0340	4.4608	2.7581	2.7581	5.0567	0.9677	5.0567	5.8437	3.0847	3.0847
O9	3.7934	3.7934	1.4106	2.4573	4.2940	2.4573	4.9041	4.9041		2.8368	5.6655	2.8368	4.0340	4.0340	1.9954	2.7581	4.4608	2.7581	5.0567	5.0567	0.9677	3.0847	5.8437	3.0847
O10	2.4573	4.2940	2.4573	1.4106	3.7934	3.7934	2.8368	5.6655	2.8368		4.9041	4.9041	2.7581	4.4608	2.7581	1.9954	4.0340	4.0340	3.0847	5.8437	3.0847	0.9677	5.0567	5.0567
O11	2.4573	2.4573	4.2940	3.7934	1.4106	3.7934	2.8368	2.8368	5.6655	4.9041		4.9041	2.7581	2.7581	4.4608	4.0340	1.9954	4.0340	3.0847	3.0847	5.8437	5.0567	0.9677	5.0567
O12	4.2940	2.4573	2.4573	3.7934	3.7934	1.4106	5.6655	2.8368	2.8368	4.9041	4.9041		4.4608	2.7581	2.7581	4.0340	4.0340	1.9954	5.8437	3.0847	3.0847	5.0567	5.0567	0.9677
H13	1.1076	2.7503	2.7503	2.1557	2.1557	3.3143	1.9954	4.0340	4.0340	2.7581	2.7581	4.4608		2.5063	2.5063	3.0628	3.0628	3.9576	2.8076	4.5246	4.5246	2.5290	2.5290	4.3572
H14	2.7503	1.1076	2.7503	3.3143	2.1557	2.1557	4.0340	1.9954	4.0340	4.4608	2.7581	2.7581	2.5063		2.5063	3.9576	3.0628	3.0628	4.5246	2.8076	4.5246	4.3572	2.5290	2.5290
H15	2.7503	2.7503	1.1076	2.1557	3.3143	2.1557	4.0340	4.0340	1.9954	2.7581	4.4608	2.7581	2.5063	2.5063		3.0628	3.9576	3.0628	4.5246	4.5246	2.8076	2.5290	4.3572	2.5290
H16	2.1557	3.3143	2.1557	1.1076	2.7503	2.7503	2.7581	4.4608	2.7581	1.9954	4.0340	4.0340	3.0628	3.9576	3.0628		2.5063	2.5063	2.5290	4.3572	2.5290	2.8076	4.5246	4.5246
H17	2.1557	2.1557	3.3143	2.7503	1.1076	2.7503	2.7581	2.7581	4.4608	4.0340	1.9954	4.0340	3.0628	3.0628	3.9576	2.5063		2.5063	2.5290	2.5290	4.3572	4.5246	2.8076	4.5246
H18	3.3143	2.1557	2.1557	2.7503	2.7503	1.1076	4.4608	2.7581	2.7581	4.0340	4.0340	1.9954	3.9576	3.0628	3.0628	2.5063	2.5063		4.3572	2.5290	2.5290	4.5246	4.5246	2.8076
H19	1.9367	4.0561	4.0561	2.6390	2.6390	4.4345	0.9677	5.0567	5.0567	3.0847	3.0847	5.8437	2.8076	4.5246	4.5246	2.5290	2.5290	4.3572		5.0230	5.0230	3.5837	3.5837	6.1703
H20	4.0561	1.9367	4.0561	4.4345	2.6390	2.6390	5.0567	0.9677	5.0567	5.8437	3.0847	3.0847	4.5246	2.8076	4.5246	4.3572	2.5290	2.5290	5.0230		5.0230	6.1703	3.5837	3.5837
H21	4.0561	4.0561	1.9367	2.6390	4.4345	2.6390	5.0567	5.0567	0.9677	3.0847	5.8437	3.0847	4.5246	4.5246	2.8076	2.5290	4.3572	2.5290	5.0230	5.0230		3.5837	6.1703	3.5837
H22	2.6390	4.4345	2.6390	1.9367	4.0561	4.0561	3.0847	5.8437	3.0847	0.9677	5.0567	5.0567	2.5290	4.3572	2.5290	2.8076	4.5246	4.5246	3.5837	6.1703	3.5837		5.0230	5.0230
H23	2.6390	2.6390	4.4345	4.0561	1.9367	4.0561	3.0847	3.0847	5.8437	5.0567	0.9677	5.0567	2.5290	2.5290	4.3572	4.5246	2.8076	4.5246	3.5837	3.5837	6.1703	5.0230		5.0230
H24	4.4345	2.6390	2.6390	4.0561	4.0561	1.9367	5.8437	3.0847	3.0847	5.0567	5.0567	0.9677	4.3572	2.5290	2.5290	4.5246	4.5246	2.8076	6.1703	3.5837	3.5837	5.0230	5.0230

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.560	C1	C4	O10	112.818
C1	C4	H16	108.026	C1	C5	C2	110.560
C1	C5	O11	112.818	C1	C5	H17	108.026
C1	O7	H19	107.580	C2	C5	O11	112.818
C2	C5	H17	108.026	C2	C6	C3	110.560
C2	C6	O12	112.818	C2	C6	H18	108.026
C2	O8	H20	107.580	C3	C4	O10	112.818
C3	C4	H16	108.026	C3	C6	O12	112.818
C3	C6	H18	108.026	C3	O9	H21	107.580
C4	C1	C5	110.560	C4	C1	O7	112.818
C4	C1	H13	108.026	C4	C3	C6	110.560
C4	C3	O9	112.818	C4	C3	H15	108.026
C4	O10	H22	107.580	C5	C1	O7	112.818
C5	C1	H13	108.026	C5	C2	C6	110.560
C5	C2	O8	112.818	C5	C2	H14	108.026
C5	O11	H23	107.580	C6	C2	O8	112.818
C6	C2	H14	108.026	C6	C3	O9	112.818
C6	C3	H15	108.026	C6	O12	H24	107.580
O7	C1	H13	104.177	O8	C2	H14	104.177
O9	C3	H15	104.177	O10	C4	H16	104.177
O11	C5	H17	104.177	O12	C6	H18	104.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)