CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-685.221016
Energy at 298.15K
HF Energy	-683.288178
Nuclear repulsion energy	826.302055

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3744	3565	0.00
2	A_1g	3024	2880	0.00
3	A_1g	1480	1409	0.00
4	A_1g	1377	1312	0.00
5	A_1g	1226	1167	0.00
6	A_1g	1039	990	0.00
7	A_1g	454	433	0.00
8	A_1g	124	118	0.00
9	A_1u	1383	1317	0.00
10	A_1u	1078	1026	0.00
11	A_1u	328	312	0.00
12	A_1u	96i	92i	0.00
13	A_2g	1202	1145	0.00
14	A_2g	650	619	0.00
15	A_2g	31i	29i	0.00
16	A_2u	3742	3564	74.99
17	A_2u	3051	2906	164.00
18	A_2u	1483	1413	30.61
19	A_2u	1317	1254	1.12
20	A_2u	1167	1111	30.48
21	A_2u	586	558	0.22
22	A_2u	239	228	28.43
23	E_g	3742	3564	0.00
23	E_g	3742	3564	0.00
24	E_g	3028	2883	0.00
24	E_g	3028	2883	0.00
25	E_g	1464	1395	0.00
25	E_g	1464	1395	0.00
26	E_g	1435	1366	0.00
26	E_g	1435	1366	0.00
27	E_g	1237	1178	0.00
27	E_g	1237	1178	0.00
28	E_g	1187	1130	0.00
28	E_g	1187	1130	0.00
29	E_g	1046	996	0.00
29	E_g	1046	996	0.00
30	E_g	419	399	0.00
30	E_g	419	399	0.00
31	E_g	387	369	0.00
31	E_g	387	369	0.00
32	E_g	299	284	0.00
32	E_g	299	284	0.00
33	E_g	2	2	0.00
33	E_g	5i	4i	0.00
34	E_u	3743	3564	21.70
34	E_u	3743	3564	21.70
35	E_u	3016	2873	0.41
35	E_u	3016	2873	0.41
36	E_u	1464	1394	132.32
36	E_u	1464	1394	132.27
37	E_u	1402	1336	56.86
37	E_u	1402	1336	56.88
38	E_u	1228	1170	151.01
38	E_u	1228	1170	150.97
39	E_u	1185	1129	21.16
39	E_u	1185	1129	21.14
40	E_u	1018	969	253.31
40	E_u	1018	969	253.23
41	E_u	645	614	5.94
41	E_u	645	614	5.91
42	E_u	316	301	83.55
42	E_u	316	301	83.50
43	E_u	157	150	299.04
43	E_u	157	150	299.18
44	E_u	71	67	27.39
44	E_u	71	67	27.72

Unscaled Zero Point Vibrational Energy (zpe) 42769.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 40729.5 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 QCISD/6-31G*

A	B	C
0.03264	0.03264	0.01708

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.244
C2	0.000	-1.459	0.244
C3	1.263	0.729	0.244
C4	0.000	1.459	-0.244
C5	-1.263	-0.729	-0.244
C6	1.263	-0.729	-0.244
O7	-2.453	1.416	-0.091
O8	0.000	-2.833	-0.091
O9	2.453	1.416	-0.091
O10	0.000	2.833	0.091
O11	-2.453	-1.416	0.091
O12	2.453	-1.416	0.091
H13	-1.257	0.726	1.348
H14	0.000	-1.451	1.348
H15	1.257	0.726	1.348
H16	0.000	1.451	-1.348
H17	-1.257	-0.726	-1.348
H18	1.257	-0.726	-1.348
H19	-2.519	1.454	-1.062
H20	0.000	-2.909	-1.062
H21	2.519	1.454	-1.062
H22	0.000	2.909	1.062
H23	-2.519	-1.454	1.062
H24	2.519	-1.454	1.062

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		2.5262	2.5262	1.5378	1.5378	2.9574	1.4143	3.7939	3.7939	2.4581	2.4581	4.2937	1.1041	2.7511	2.7511	2.1562	2.1562	3.3164	1.9512	4.0663	4.0663	2.6486	2.6486	4.4433
C2	2.5262		2.5262	2.9574	1.5378	1.5378	3.7939	1.4143	3.7939	4.2937	2.4581	2.4581	2.7511	1.1041	2.7511	3.3164	2.1562	2.1562	4.0663	1.9512	4.0663	4.4433	2.6486	2.6486
C3	2.5262	2.5262		1.5378	2.9574	1.5378	3.7939	3.7939	1.4143	2.4581	4.2937	2.4581	2.7511	2.7511	1.1041	2.1562	3.3164	2.1562	4.0663	4.0663	1.9512	2.6486	4.4433	2.6486
C4	1.5378	2.9574	1.5378		2.5262	2.5262	2.4581	4.2937	2.4581	1.4143	3.7939	3.7939	2.1562	3.3164	2.1562	1.1041	2.7511	2.7511	2.6486	4.4433	2.6486	1.9512	4.0663	4.0663
C5	1.5378	1.5378	2.9574	2.5262		2.5262	2.4581	2.4581	4.2937	3.7939	1.4143	3.7939	2.1562	2.1562	3.3164	2.7511	1.1041	2.7511	2.6486	2.6486	4.4433	4.0663	1.9512	4.0663
C6	2.9574	1.5378	1.5378	2.5262	2.5262		4.2937	2.4581	2.4581	3.7939	3.7939	1.4143	3.3164	2.1562	2.1562	2.7511	2.7511	1.1041	4.4433	2.6486	2.6486	4.0663	4.0663	1.9512
O7	1.4143	3.7939	3.7939	2.4581	2.4581	4.2937		4.9061	4.9061	2.8384	2.8384	5.6680	1.9948	4.0386	4.0386	2.7563	2.7563	4.4641	0.9732	5.0661	5.0661	3.0943	3.0943	5.8560
O8	3.7939	1.4143	3.7939	4.2937	2.4581	2.4581	4.9061		4.9061	5.6680	2.8384	2.8384	4.0386	1.9948	4.0386	4.4641	2.7563	2.7563	5.0661	0.9732	5.0661	5.8560	3.0943	3.0943
O9	3.7939	3.7939	1.4143	2.4581	4.2937	2.4581	4.9061	4.9061		2.8384	5.6680	2.8384	4.0386	4.0386	1.9948	2.7563	4.4641	2.7563	5.0661	5.0661	0.9732	3.0943	5.8560	3.0943
O10	2.4581	4.2937	2.4581	1.4143	3.7939	3.7939	2.8384	5.6680	2.8384		4.9061	4.9061	2.7563	4.4641	2.7563	1.9948	4.0386	4.0386	3.0943	5.8560	3.0943	0.9732	5.0661	5.0661
O11	2.4581	2.4581	4.2937	3.7939	1.4143	3.7939	2.8384	2.8384	5.6680	4.9061		4.9061	2.7563	2.7563	4.4641	4.0386	1.9948	4.0386	3.0943	3.0943	5.8560	5.0661	0.9732	5.0661
O12	4.2937	2.4581	2.4581	3.7939	3.7939	1.4143	5.6680	2.8384	2.8384	4.9061	4.9061		4.4641	2.7563	2.7563	4.0386	4.0386	1.9948	5.8560	3.0943	3.0943	5.0661	5.0661	0.9732
H13	1.1041	2.7511	2.7511	2.1562	2.1562	3.3164	1.9948	4.0386	4.0386	2.7563	2.7563	4.4641		2.5134	2.5134	3.0613	3.0613	3.9609	2.8160	4.5379	4.5379	2.5353	2.5353	4.3693
H14	2.7511	1.1041	2.7511	3.3164	2.1562	2.1562	4.0386	1.9948	4.0386	4.4641	2.7563	2.7563	2.5134		2.5134	3.9609	3.0613	3.0613	4.5379	2.8160	4.5379	4.3693	2.5353	2.5353
H15	2.7511	2.7511	1.1041	2.1562	3.3164	2.1562	4.0386	4.0386	1.9948	2.7563	4.4641	2.7563	2.5134	2.5134		3.0613	3.9609	3.0613	4.5379	4.5379	2.8160	2.5353	4.3693	2.5353
H16	2.1562	3.3164	2.1562	1.1041	2.7511	2.7511	2.7563	4.4641	2.7563	1.9948	4.0386	4.0386	3.0613	3.9609	3.0613		2.5134	2.5134	2.5353	4.3693	2.5353	2.8160	4.5379	4.5379
H17	2.1562	2.1562	3.3164	2.7511	1.1041	2.7511	2.7563	2.7563	4.4641	4.0386	1.9948	4.0386	3.0613	3.0613	3.9609	2.5134		2.5134	2.5353	2.5353	4.3693	4.5379	2.8160	4.5379
H18	3.3164	2.1562	2.1562	2.7511	2.7511	1.1041	4.4641	2.7563	2.7563	4.0386	4.0386	1.9948	3.9609	3.0613	3.0613	2.5134	2.5134		4.3693	2.5353	2.5353	4.5379	4.5379	2.8160
H19	1.9512	4.0663	4.0663	2.6486	2.6486	4.4433	0.9732	5.0661	5.0661	3.0943	3.0943	5.8560	2.8160	4.5379	4.5379	2.5353	2.5353	4.3693		5.0383	5.0383	3.6012	3.6012	6.1930
H20	4.0663	1.9512	4.0663	4.4433	2.6486	2.6486	5.0661	0.9732	5.0661	5.8560	3.0943	3.0943	4.5379	2.8160	4.5379	4.3693	2.5353	2.5353	5.0383		5.0383	6.1930	3.6012	3.6012
H21	4.0663	4.0663	1.9512	2.6486	4.4433	2.6486	5.0661	5.0661	0.9732	3.0943	5.8560	3.0943	4.5379	4.5379	2.8160	2.5353	4.3693	2.5353	5.0383	5.0383		3.6012	6.1930	3.6012
H22	2.6486	4.4433	2.6486	1.9512	4.0663	4.0663	3.0943	5.8560	3.0943	0.9732	5.0661	5.0661	2.5353	4.3693	2.5353	2.8160	4.5379	4.5379	3.6012	6.1930	3.6012		5.0383	5.0383
H23	2.6486	2.6486	4.4433	4.0663	1.9512	4.0663	3.0943	3.0943	5.8560	5.0661	0.9732	5.0661	2.5353	2.5353	4.3693	4.5379	2.8160	4.5379	3.6012	3.6012	6.1930	5.0383		5.0383
H24	4.4433	2.6486	2.6486	4.0663	4.0663	1.9512	5.8560	3.0943	3.0943	5.0661	5.0661	0.9732	4.3693	2.5353	2.5353	4.5379	4.5379	2.8160	6.1930	3.6012	3.6012	5.0383	5.0383

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.448	C1	C4	O10	112.684
C1	C4	H16	108.285	C1	C5	C2	110.448
C1	C5	O11	112.684	C1	C5	H17	108.285
C1	O7	H19	108.202	C2	C5	O11	112.684
C2	C5	H17	108.285	C2	C6	C3	110.448
C2	C6	O12	112.684	C2	C6	H18	108.285
C2	O8	H20	108.202	C3	C4	O10	112.684
C3	C4	H16	108.285	C3	C6	O12	112.684
C3	C6	H18	108.285	C3	O9	H21	108.202
C4	C1	C5	110.448	C4	C1	O7	112.684
C4	C1	H13	108.285	C4	C3	C6	110.448
C4	C3	O9	112.684	C4	C3	H15	108.285
C4	O10	H22	108.202	C5	C1	O7	112.684
C5	C1	H13	108.285	C5	C2	C6	110.448
C5	C2	O8	112.684	C5	C2	H14	108.285
C5	O11	H23	108.202	C6	C2	O8	112.684
C6	C2	H14	108.285	C6	C3	O9	112.684
C6	C3	H15	108.285	C6	O12	H24	108.202
O7	C1	H13	104.087	O8	C2	H14	104.087
O9	C3	H15	104.087	O10	C4	H16	104.087
O11	C5	H17	104.087	O12	C6	H18	104.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)