CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-682.661053
Energy at 298.15K
HF Energy	-682.661053
Nuclear repulsion energy	822.669543

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3539	3409	0.00
2	A_1g	3039	2928	0.00
3	A_1g	1434	1381	0.00
4	A_1g	1377	1326	0.00
5	A_1g	1187	1144	0.00
6	A_1g	1007	970	0.00
7	A_1g	443	426	0.00
8	A_1g	127	122	0.00
9	A_1u	1351	1301	0.00
10	A_1u	1025	988	0.00
11	A_1u	305	294	0.00
12	A_1u	56	54	0.00
13	A_2g	1207	1163	0.00
14	A_2g	622	600	0.00
15	A_2g	152i	146i	0.00
16	A_2u	3538	3408	7.75
17	A_2u	3077	2964	125.59
18	A_2u	1442	1389	54.49
19	A_2u	1322	1274	0.00
20	A_2u	1107	1066	24.67
21	A_2u	575	554	0.13
22	A_2u	217	209	25.50
23	E_g	3538	3408	0.00
23	E_g	3538	3408	0.00
24	E_g	3049	2937	0.00
24	E_g	3049	2937	0.00
25	E_g	1432	1379	0.00
25	E_g	1432	1379	0.00
26	E_g	1394	1343	0.00
26	E_g	1394	1343	0.00
27	E_g	1248	1202	0.00
27	E_g	1248	1202	0.00
28	E_g	1121	1080	0.00
28	E_g	1121	1080	0.00
29	E_g	993	956	0.00
29	E_g	993	956	0.00
30	E_g	400	385	0.00
30	E_g	400	385	0.00
31	E_g	365	351	0.00
31	E_g	365	351	0.00
32	E_g	287	276	0.00
32	E_g	287	276	0.00
33	E_g	16	15	0.00
33	E_g	15	15	0.00
34	E_u	3538	3408	14.32
34	E_u	3538	3408	14.30
35	E_u	3032	2921	0.31
35	E_u	3032	2921	0.31
36	E_u	1410	1358	91.71
36	E_u	1410	1358	91.68
37	E_u	1399	1348	37.51
37	E_u	1399	1348	37.52
38	E_u	1218	1173	73.83
38	E_u	1218	1173	73.86
39	E_u	1145	1103	110.09
39	E_u	1145	1103	110.07
40	E_u	962	926	244.16
40	E_u	962	926	244.19
41	E_u	620	598	5.88
41	E_u	620	598	5.88
42	E_u	285	275	86.43
42	E_u	285	275	86.37
43	E_u	141	136	342.84
43	E_u	141	136	342.78
44	E_u	73	71	23.39
44	E_u	73	71	23.40

Unscaled Zero Point Vibrational Energy (zpe) 41586.8 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 40060.6 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 HSEh1PBE/3-21G

A	B	C
0.03242	0.03242	0.01693

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.249	0.721	0.261
C2	0.000	-1.442	0.261
C3	1.249	0.721	0.261
C4	0.000	1.442	-0.261
C5	-1.249	-0.721	-0.261
C6	1.249	-0.721	-0.261
O7	-2.470	1.426	-0.012
O8	0.000	-2.852	-0.012
O9	2.470	1.426	-0.012
O10	0.000	2.852	0.012
O11	-2.470	-1.426	0.012
O12	2.470	-1.426	0.012
H13	-1.199	0.692	1.360
H14	0.000	-1.385	1.360
H15	1.199	0.692	1.360
H16	0.000	1.385	-1.360
H17	-1.199	-0.692	-1.360
H18	1.199	-0.692	-1.360
H19	-2.575	1.487	-0.996
H20	0.000	-2.974	-0.996
H21	2.575	1.487	-0.996
H22	0.000	2.974	0.996
H23	-2.575	-1.487	0.996
H24	2.575	-1.487	0.996

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		2.4981	2.4981	1.5339	1.5339	2.9314	1.4362	3.7952	3.7952	2.4827	2.4827	4.3017	1.1009	2.6838	2.6838	2.1516	2.1516	3.2589	1.9813	4.0978	4.0978	2.6785	2.6785	4.4767
C2	2.4981		2.4981	2.9314	1.5339	1.5339	3.7952	1.4362	3.7952	4.3017	2.4827	2.4827	2.6838	1.1009	2.6838	3.2589	2.1516	2.1516	4.0978	1.9813	4.0978	4.4767	2.6785	2.6785
C3	2.4981	2.4981		1.5339	2.9314	1.5339	3.7952	3.7952	1.4362	2.4827	4.3017	2.4827	2.6838	2.6838	1.1009	2.1516	3.2589	2.1516	4.0978	4.0978	1.9813	2.6785	4.4767	2.6785
C4	1.5339	2.9314	1.5339		2.4981	2.4981	2.4827	4.3017	2.4827	1.4362	3.7952	3.7952	2.1516	3.2589	2.1516	1.1009	2.6838	2.6838	2.6785	4.4767	2.6785	1.9813	4.0978	4.0978
C5	1.5339	1.5339	2.9314	2.4981		2.4981	2.4827	2.4827	4.3017	3.7952	1.4362	3.7952	2.1516	2.1516	3.2589	2.6838	1.1009	2.6838	2.6785	2.6785	4.4767	4.0978	1.9813	4.0978
C6	2.9314	1.5339	1.5339	2.4981	2.4981		4.3017	2.4827	2.4827	3.7952	3.7952	1.4362	3.2589	2.1516	2.1516	2.6838	2.6838	1.1009	4.4767	2.6785	2.6785	4.0978	4.0978	1.9813
O7	1.4362	3.7952	3.7952	2.4827	2.4827	4.3017		4.9402	4.9402	2.8523	2.8523	5.7045	2.0094	3.9856	3.9856	2.8145	2.8145	4.4462	0.9915	5.1408	5.1408	3.0843	3.0843	5.9125
O8	3.7952	1.4362	3.7952	4.3017	2.4827	2.4827	4.9402		4.9402	5.7045	2.8523	2.8523	3.9856	2.0094	3.9856	4.4462	2.8145	2.8145	5.1408	0.9915	5.1408	5.9125	3.0843	3.0843
O9	3.7952	3.7952	1.4362	2.4827	4.3017	2.4827	4.9402	4.9402		2.8523	5.7045	2.8523	3.9856	3.9856	2.0094	2.8145	4.4462	2.8145	5.1408	5.1408	0.9915	3.0843	5.9125	3.0843
O10	2.4827	4.3017	2.4827	1.4362	3.7952	3.7952	2.8523	5.7045	2.8523		4.9402	4.9402	2.8145	4.4462	2.8145	2.0094	3.9856	3.9856	3.0843	5.9125	3.0843	0.9915	5.1408	5.1408
O11	2.4827	2.4827	4.3017	3.7952	1.4362	3.7952	2.8523	2.8523	5.7045	4.9402		4.9402	2.8145	2.8145	4.4462	3.9856	2.0094	3.9856	3.0843	3.0843	5.9125	5.1408	0.9915	5.1408
O12	4.3017	2.4827	2.4827	3.7952	3.7952	1.4362	5.7045	2.8523	2.8523	4.9402	4.9402		4.4462	2.8145	2.8145	3.9856	3.9856	2.0094	5.9125	3.0843	3.0843	5.1408	5.1408	0.9915
H13	1.1009	2.6838	2.6838	2.1516	2.1516	3.2589	2.0094	3.9856	3.9856	2.8145	2.8145	4.4462		2.3982	2.3982	3.0529	3.0529	3.8822	2.8422	4.5200	4.5200	2.6029	2.6029	4.3735
H14	2.6838	1.1009	2.6838	3.2589	2.1516	2.1516	3.9856	2.0094	3.9856	4.4462	2.8145	2.8145	2.3982		2.3982	3.8822	3.0529	3.0529	4.5200	2.8422	4.5200	4.3735	2.6029	2.6029
H15	2.6838	2.6838	1.1009	2.1516	3.2589	2.1516	3.9856	3.9856	2.0094	2.8145	4.4462	2.8145	2.3982	2.3982		3.0529	3.8822	3.0529	4.5200	4.5200	2.8422	2.6029	4.3735	2.6029
H16	2.1516	3.2589	2.1516	1.1009	2.6838	2.6838	2.8145	4.4462	2.8145	2.0094	3.9856	3.9856	3.0529	3.8822	3.0529		2.3982	2.3982	2.6029	4.3735	2.6029	2.8422	4.5200	4.5200
H17	2.1516	2.1516	3.2589	2.6838	1.1009	2.6838	2.8145	2.8145	4.4462	3.9856	2.0094	3.9856	3.0529	3.0529	3.8822	2.3982		2.3982	2.6029	2.6029	4.3735	4.5200	2.8422	4.5200
H18	3.2589	2.1516	2.1516	2.6838	2.6838	1.1009	4.4462	2.8145	2.8145	3.9856	3.9856	2.0094	3.8822	3.0529	3.0529	2.3982	2.3982		4.3735	2.6029	2.6029	4.5200	4.5200	2.8422
H19	1.9813	4.0978	4.0978	2.6785	2.6785	4.4767	0.9915	5.1408	5.1408	3.0843	3.0843	5.9125	2.8422	4.5200	4.5200	2.6029	2.6029	4.3735		5.1505	5.1505	3.5793	3.5793	6.2721
H20	4.0978	1.9813	4.0978	4.4767	2.6785	2.6785	5.1408	0.9915	5.1408	5.9125	3.0843	3.0843	4.5200	2.8422	4.5200	4.3735	2.6029	2.6029	5.1505		5.1505	6.2721	3.5793	3.5793
H21	4.0978	4.0978	1.9813	2.6785	4.4767	2.6785	5.1408	5.1408	0.9915	3.0843	5.9125	3.0843	4.5200	4.5200	2.8422	2.6029	4.3735	2.6029	5.1505	5.1505		3.5793	6.2721	3.5793
H22	2.6785	4.4767	2.6785	1.9813	4.0978	4.0978	3.0843	5.9125	3.0843	0.9915	5.1408	5.1408	2.6029	4.3735	2.6029	2.8422	4.5200	4.5200	3.5793	6.2721	3.5793		5.1505	5.1505
H23	2.6785	2.6785	4.4767	4.0978	1.9813	4.0978	3.0843	3.0843	5.9125	5.1408	0.9915	5.1408	2.6029	2.6029	4.3735	4.5200	2.8422	4.5200	3.5793	3.5793	6.2721	5.1505		5.1505
H24	4.4767	2.6785	2.6785	4.0978	4.0978	1.9813	5.9125	3.0843	3.0843	5.1408	5.1408	0.9915	4.3735	2.6029	2.6029	4.5200	4.5200	2.8422	6.2721	3.5793	3.5793	5.1505	5.1505

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.040	C1	C4	O10	113.381
C1	C4	H16	108.377	C1	C5	C2	109.040
C1	C5	O11	113.381	C1	C5	H17	108.377
C1	O7	H19	107.996	C2	C5	O11	113.381
C2	C5	H17	108.377	C2	C6	C3	109.040
C2	C6	O12	113.381	C2	C6	H18	108.377
C2	O8	H20	107.996	C3	C4	O10	113.381
C3	C4	H16	108.377	C3	C6	O12	113.381
C3	C6	H18	108.377	C3	O9	H21	107.996
C4	C1	C5	109.040	C4	C1	O7	113.381
C4	C1	H13	108.377	C4	C3	C6	109.040
C4	C3	O9	113.381	C4	C3	H15	108.377
C4	O10	H22	107.996	C5	C1	O7	113.381
C5	C1	H13	108.377	C5	C2	C6	109.040
C5	C2	O8	113.381	C5	C2	H14	108.377
C5	O11	H23	107.996	C6	C2	O8	113.381
C6	C2	H14	108.377	C6	C3	O9	113.381
C6	C3	H15	108.377	C6	O12	H24	107.996
O7	C1	H13	103.964	O8	C2	H14	103.964
O9	C3	H15	103.964	O10	C4	H16	103.964
O11	C5	H17	103.964	O12	C6	H18	103.964

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)