CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-686.213726
Energy at 298.15K	-686.198907
HF Energy	-683.278584
Nuclear repulsion energy	833.356983

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4103	4103	0.00
2	A_1g	3178	3178	0.00
3	A_1g	1594	1594	0.00
4	A_1g	1447	1447	0.00
5	A_1g	1311	1311	0.00
6	A_1g	1100	1100	0.00
7	A_1g	475	475	0.00
8	A_1g	133	133	0.00
9	A_1u	1502	1502	0.00
10	A_1u	1131	1131	0.00
11	A_1u	359	359	0.00
12	A_1u	78	78	0.00
13	A_2g	1282	1282	0.00
14	A_2g	696	696	0.00
15	A_2g	90i	90i	0.00
16	A_2u	4101	4101	164.56
17	A_2u	3208	3208	242.31
18	A_2u	1581	1581	20.43
19	A_2u	1375	1375	0.29
20	A_2u	1257	1257	31.26
21	A_2u	620	620	0.32
22	A_2u	257	257	30.79
23	E_g	4101	4101	0.00
23	E_g	4101	4101	0.00
24	E_g	3178	3178	0.00
24	E_g	3178	3178	0.00
25	E_g	1570	1570	0.00
25	E_g	1570	1570	0.00
26	E_g	1539	1539	0.00
26	E_g	1539	1539	0.00
27	E_g	1297	1297	0.00
27	E_g	1297	1297	0.00
28	E_g	1272	1272	0.00
28	E_g	1272	1272	0.00
29	E_g	1111	1111	0.00
29	E_g	1111	1111	0.00
30	E_g	443	443	0.00
30	E_g	443	443	0.00
31	E_g	411	411	0.00
31	E_g	411	411	0.00
32	E_g	325	325	0.00
32	E_g	325	325	0.00
33	E_g	105	105	0.00
33	E_g	105	105	0.00
34	E_u	4102	4102	27.56
34	E_u	4102	4102	27.56
35	E_u	3166	3166	0.35
35	E_u	3166	3166	0.35
36	E_u	1577	1577	143.85
36	E_u	1577	1577	143.85
37	E_u	1486	1486	91.31
37	E_u	1486	1486	91.31
38	E_u	1315	1315	227.90
38	E_u	1315	1315	227.90
39	E_u	1249	1249	17.62
39	E_u	1249	1249	17.62
40	E_u	1087	1087	310.11
40	E_u	1087	1087	310.11
41	E_u	681	681	6.06
41	E_u	681	681	6.06
42	E_u	335	335	90.80
42	E_u	335	335	90.80
43	E_u	168	168	380.05
43	E_u	168	168	380.05
44	E_u	79	79	23.71
44	E_u	79	79	23.71

Unscaled Zero Point Vibrational Energy (zpe) 45942.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45942.0 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 CBS-Q

A	B	C
0.03272	0.03272	0.01710

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

Geometric Data calculated at CBS-Q

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.242
C2	0.000	-1.458	0.242
C3	1.263	0.729	0.242
C4	0.000	1.458	-0.242
C5	-1.263	-0.729	-0.242
C6	1.263	-0.729	-0.242
O7	-2.431	1.404	-0.094
O8	0.000	-2.807	-0.094
O9	2.431	1.404	-0.094
O10	0.000	2.807	0.094
O11	-2.431	-1.404	0.094
O12	2.431	-1.404	0.094
H13	-1.259	0.727	1.334
H14	0.000	-1.454	1.334
H15	1.259	0.727	1.334
H16	0.000	1.454	-1.334
H17	-1.259	-0.727	-1.334
H18	1.259	-0.727	-1.334
H19	-2.531	1.461	-1.030
H20	0.000	-2.922	-1.030
H21	2.531	1.461	-1.030
H22	0.000	2.922	1.030
H23	-2.531	-1.461	1.030
H24	2.531	-1.461	1.030

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		2.5251	2.5251	1.5364	1.5364	2.9558	1.3907	3.7699	3.7699	2.4363	2.4363	4.2678	1.0918	2.7483	2.7483	2.1461	2.1461	3.3116	1.9402	4.0677	4.0677	2.6507	2.6507	4.4506
C2	2.5251		2.5251	2.9558	1.5364	1.5364	3.7699	1.3907	3.7699	4.2678	2.4363	2.4363	2.7483	1.0918	2.7483	3.3116	2.1461	2.1461	4.0677	1.9402	4.0677	4.4506	2.6507	2.6507
C3	2.5251	2.5251		1.5364	2.9558	1.5364	3.7699	3.7699	1.3907	2.4363	4.2678	2.4363	2.7483	2.7483	1.0918	2.1461	3.3116	2.1461	4.0677	4.0677	1.9402	2.6507	4.4506	2.6507
C4	1.5364	2.9558	1.5364		2.5251	2.5251	2.4363	4.2678	2.4363	1.3907	3.7699	3.7699	2.1461	3.3116	2.1461	1.0918	2.7483	2.7483	2.6507	4.4506	2.6507	1.9402	4.0677	4.0677
C5	1.5364	1.5364	2.9558	2.5251		2.5251	2.4363	2.4363	4.2678	3.7699	1.3907	3.7699	2.1461	2.1461	3.3116	2.7483	1.0918	2.7483	2.6507	2.6507	4.4506	4.0677	1.9402	4.0677
C6	2.9558	1.5364	1.5364	2.5251	2.5251		4.2678	2.4363	2.4363	3.7699	3.7699	1.3907	3.3116	2.1461	2.1461	2.7483	2.7483	1.0918	4.4506	2.6507	2.6507	4.0677	4.0677	1.9402
O7	1.3907	3.7699	3.7699	2.4363	2.4363	4.2678		4.8624	4.8624	2.8136	2.8136	5.6178	1.9673	4.0148	4.0148	2.7297	2.7297	4.4384	0.9435	5.0499	5.0499	3.0792	3.0792	5.8389
O8	3.7699	1.3907	3.7699	4.2678	2.4363	2.4363	4.8624		4.8624	5.6178	2.8136	2.8136	4.0148	1.9673	4.0148	4.4384	2.7297	2.7297	5.0499	0.9435	5.0499	5.8389	3.0792	3.0792
O9	3.7699	3.7699	1.3907	2.4363	4.2678	2.4363	4.8624	4.8624		2.8136	5.6178	2.8136	4.0148	4.0148	1.9673	2.7297	4.4384	2.7297	5.0499	5.0499	0.9435	3.0792	5.8389	3.0792
O10	2.4363	4.2678	2.4363	1.3907	3.7699	3.7699	2.8136	5.6178	2.8136		4.8624	4.8624	2.7297	4.4384	2.7297	1.9673	4.0148	4.0148	3.0792	5.8389	3.0792	0.9435	5.0499	5.0499
O11	2.4363	2.4363	4.2678	3.7699	1.3907	3.7699	2.8136	2.8136	5.6178	4.8624		4.8624	2.7297	2.7297	4.4384	4.0148	1.9673	4.0148	3.0792	3.0792	5.8389	5.0499	0.9435	5.0499
O12	4.2678	2.4363	2.4363	3.7699	3.7699	1.3907	5.6178	2.8136	2.8136	4.8624	4.8624		4.4384	2.7297	2.7297	4.0148	4.0148	1.9673	5.8389	3.0792	3.0792	5.0499	5.0499	0.9435
H13	1.0918	2.7483	2.7483	2.1461	2.1461	3.3116	1.9673	4.0148	4.0148	2.7297	2.7297	4.4384		2.5190	2.5190	3.0390	3.0390	3.9472	2.7832	4.5273	4.5273	2.5490	2.5490	4.3872
H14	2.7483	1.0918	2.7483	3.3116	2.1461	2.1461	4.0148	1.9673	4.0148	4.4384	2.7297	2.7297	2.5190		2.5190	3.9472	3.0390	3.0390	4.5273	2.7832	4.5273	4.3872	2.5490	2.5490
H15	2.7483	2.7483	1.0918	2.1461	3.3116	2.1461	4.0148	4.0148	1.9673	2.7297	4.4384	2.7297	2.5190	2.5190		3.0390	3.9472	3.0390	4.5273	4.5273	2.7832	2.5490	4.3872	2.5490
H16	2.1461	3.3116	2.1461	1.0918	2.7483	2.7483	2.7297	4.4384	2.7297	1.9673	4.0148	4.0148	3.0390	3.9472	3.0390		2.5190	2.5190	2.5490	4.3872	2.5490	2.7832	4.5273	4.5273
H17	2.1461	2.1461	3.3116	2.7483	1.0918	2.7483	2.7297	2.7297	4.4384	4.0148	1.9673	4.0148	3.0390	3.0390	3.9472	2.5190		2.5190	2.5490	2.5490	4.3872	4.5273	2.7832	4.5273
H18	3.3116	2.1461	2.1461	2.7483	2.7483	1.0918	4.4384	2.7297	2.7297	4.0148	4.0148	1.9673	3.9472	3.0390	3.0390	2.5190	2.5190		4.3872	2.5490	2.5490	4.5273	4.5273	2.7832
H19	1.9402	4.0677	4.0677	2.6507	2.6507	4.4506	0.9435	5.0499	5.0499	3.0792	3.0792	5.8389	2.7832	4.5273	4.5273	2.5490	2.5490	4.3872		5.0617	5.0617	3.5759	3.5759	6.1974
H20	4.0677	1.9402	4.0677	4.4506	2.6507	2.6507	5.0499	0.9435	5.0499	5.8389	3.0792	3.0792	4.5273	2.7832	4.5273	4.3872	2.5490	2.5490	5.0617		5.0617	6.1974	3.5759	3.5759
H21	4.0677	4.0677	1.9402	2.6507	4.4506	2.6507	5.0499	5.0499	0.9435	3.0792	5.8389	3.0792	4.5273	4.5273	2.7832	2.5490	4.3872	2.5490	5.0617	5.0617		3.5759	6.1974	3.5759
H22	2.6507	4.4506	2.6507	1.9402	4.0677	4.0677	3.0792	5.8389	3.0792	0.9435	5.0499	5.0499	2.5490	4.3872	2.5490	2.7832	4.5273	4.5273	3.5759	6.1974	3.5759		5.0617	5.0617
H23	2.6507	2.6507	4.4506	4.0677	1.9402	4.0677	3.0792	3.0792	5.8389	5.0499	0.9435	5.0499	2.5490	2.5490	4.3872	4.5273	2.7832	4.5273	3.5759	3.5759	6.1974	5.0617		5.0617
H24	4.4506	2.6507	2.6507	4.0677	4.0677	1.9402	5.8389	3.0792	3.0792	5.0499	5.0499	0.9435	4.3872	2.5490	2.5490	4.5273	4.5273	2.7832	6.1974	3.5759	3.5759	5.0617	5.0617

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.530	C1	C4	O10	112.586
C1	C4	H16	108.297	C1	C5	C2	110.530
C1	C5	O11	112.586	C1	C5	H17	108.297
C1	O7	H19	111.000	C2	C5	O11	112.586
C2	C5	H17	108.297	C2	C6	C3	110.530
C2	C6	O12	112.586	C2	C6	H18	108.297
C2	O8	H20	111.000	C3	C4	O10	112.586
C3	C4	H16	108.297	C3	C6	O12	112.586
C3	C6	H18	108.297	C3	O9	H21	111.000
C4	C1	C5	110.530	C4	C1	O7	112.586
C4	C1	H13	108.297	C4	C3	C6	110.530
C4	C3	O9	112.586	C4	C3	H15	108.297
C4	O10	H22	111.000	C5	C1	O7	112.586
C5	C1	H13	108.297	C5	C2	C6	110.530
C5	C2	O8	112.586	C5	C2	H14	108.297
C5	O11	H23	111.000	C6	C2	O8	112.586
C6	C2	H14	108.297	C6	C3	O9	112.586
C6	C3	H15	108.297	C6	O12	H24	111.000
O7	C1	H13	104.182	O8	C2	H14	104.182
O9	C3	H15	104.182	O10	C4	H16	104.182
O11	C5	H17	104.182	O12	C6	H18	104.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)