CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-687.417680
Energy at 298.15K
HF Energy	-687.417680
Nuclear repulsion energy	825.234207

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3771	3634	0.00
2	A_1g	2997	2888	0.00
3	A_1g	1439	1387	0.00
4	A_1g	1331	1283	0.00
5	A_1g	1153	1111	0.00
6	A_1g	1001	964	0.00
7	A_1g	435	419	0.00
8	A_1g	111	107	0.00
9	A_1u	1330	1281	0.00
10	A_1u	993	956	0.00
11	A_1u	313	301	0.00
12	A_1u	10	10	0.00
13	A_2g	1169	1126	0.00
14	A_2g	629	606	0.00
15	A_2g	68i	66i	0.00
16	A_2u	3769	3632	79.13
17	A_2u	3029	2919	162.63
18	A_2u	1442	1389	19.28
19	A_2u	1259	1213	1.81
20	A_2u	1104	1064	25.69
21	A_2u	563	543	0.38
22	A_2u	220	212	26.08
23	E_g	3769	3632	0.00
23	E_g	3769	3632	0.00
24	E_g	3005	2896	0.00
24	E_g	3005	2896	0.00
25	E_g	1424	1372	0.00
25	E_g	1424	1372	0.00
26	E_g	1378	1328	0.00
26	E_g	1378	1328	0.00
27	E_g	1197	1154	0.00
27	E_g	1197	1154	0.00
28	E_g	1114	1074	0.00
28	E_g	1114	1074	0.00
29	E_g	989	953	0.00
29	E_g	989	953	0.00
30	E_g	402	388	0.00
30	E_g	402	388	0.00
31	E_g	360	347	0.00
31	E_g	360	347	0.00
32	E_g	281	271	0.00
32	E_g	281	271	0.00
33	E_g	66	63	0.00
33	E_g	66	63	0.00
34	E_u	3769	3633	32.19
34	E_u	3769	3633	32.21
35	E_u	2992	2883	2.24
35	E_u	2992	2883	2.24
36	E_u	1421	1370	100.67
36	E_u	1421	1370	100.62
37	E_u	1356	1307	33.32
37	E_u	1356	1307	33.29
38	E_u	1190	1147	124.64
38	E_u	1190	1147	124.69
39	E_u	1119	1078	77.80
39	E_u	1119	1078	77.76
40	E_u	972	936	264.38
40	E_u	972	936	264.39
41	E_u	616	594	7.76
41	E_u	616	594	7.76
42	E_u	305	294	76.15
42	E_u	305	294	76.06
43	E_u	141	136	283.71
43	E_u	141	136	283.71
44	E_u	63	61	7.36
44	E_u	63	61	7.41

Unscaled Zero Point Vibrational Energy (zpe) 41927.2 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 40405.3 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 TPSSh/TZVP

A	B	C
0.03255	0.03255	0.01700

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

Geometric Data calculated at TPSSh/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	0.729	0.251
C2	0.000	-1.458	0.251
C3	1.263	0.729	0.251
C4	0.000	1.458	-0.251
C5	-1.263	-0.729	-0.251
C6	1.263	-0.729	-0.251
O7	-2.459	1.420	-0.060
O8	0.000	-2.839	-0.060
O9	2.459	1.420	-0.060
O10	0.000	2.839	0.060
O11	-2.459	-1.420	0.060
O12	2.459	-1.420	0.060
H13	-1.242	0.717	1.349
H14	0.000	-1.434	1.349
H15	1.242	0.717	1.349
H16	0.000	1.434	-1.349
H17	-1.242	-0.717	-1.349
H18	1.242	-0.717	-1.349
H19	-2.550	1.473	-1.021
H20	0.000	-2.945	-1.021
H21	2.550	1.473	-1.021
H22	0.000	2.945	1.021
H23	-2.550	-1.473	1.021
H24	2.550	-1.473	1.021

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		2.5254	2.5254	1.5420	1.5420	2.9589	1.4157	3.7978	3.7978	2.4666	2.4666	4.3015	1.0984	2.7351	2.7351	2.1569	2.1569	3.3055	1.9567	4.0878	4.0878	2.6642	2.6642	4.4698
C2	2.5254		2.5254	2.9589	1.5420	1.5420	3.7978	1.4157	3.7978	4.3015	2.4666	2.4666	2.7351	1.0984	2.7351	3.3055	2.1569	2.1569	4.0878	1.9567	4.0878	4.4698	2.6642	2.6642
C3	2.5254	2.5254		1.5420	2.9589	1.5420	3.7978	3.7978	1.4157	2.4666	4.3015	2.4666	2.7351	2.7351	1.0984	2.1569	3.3055	2.1569	4.0878	4.0878	1.9567	2.6642	4.4698	2.6642
C4	1.5420	2.9589	1.5420		2.5254	2.5254	2.4666	4.3015	2.4666	1.4157	3.7978	3.7978	2.1569	3.3055	2.1569	1.0984	2.7351	2.7351	2.6642	4.4698	2.6642	1.9567	4.0878	4.0878
C5	1.5420	1.5420	2.9589	2.5254		2.5254	2.4666	2.4666	4.3015	3.7978	1.4157	3.7978	2.1569	2.1569	3.3055	2.7351	1.0984	2.7351	2.6642	2.6642	4.4698	4.0878	1.9567	4.0878
C6	2.9589	1.5420	1.5420	2.5254	2.5254		4.3015	2.4666	2.4666	3.7978	3.7978	1.4157	3.3055	2.1569	2.1569	2.7351	2.7351	1.0984	4.4698	2.6642	2.6642	4.0878	4.0878	1.9567
O7	1.4157	3.7978	3.7978	2.4666	2.4666	4.3015		4.9177	4.9177	2.8417	2.8417	5.6797	1.9894	4.0219	4.0219	2.7765	2.7765	4.4639	0.9671	5.1010	5.1010	3.0887	3.0887	5.8843
O8	3.7978	1.4157	3.7978	4.3015	2.4666	2.4666	4.9177		4.9177	5.6797	2.8417	2.8417	4.0219	1.9894	4.0219	4.4639	2.7765	2.7765	5.1010	0.9671	5.1010	5.8843	3.0887	3.0887
O9	3.7978	3.7978	1.4157	2.4666	4.3015	2.4666	4.9177	4.9177		2.8417	5.6797	2.8417	4.0219	4.0219	1.9894	2.7765	4.4639	2.7765	5.1010	5.1010	0.9671	3.0887	5.8843	3.0887
O10	2.4666	4.3015	2.4666	1.4157	3.7978	3.7978	2.8417	5.6797	2.8417		4.9177	4.9177	2.7765	4.4639	2.7765	1.9894	4.0219	4.0219	3.0887	5.8843	3.0887	0.9671	5.1010	5.1010
O11	2.4666	2.4666	4.3015	3.7978	1.4157	3.7978	2.8417	2.8417	5.6797	4.9177		4.9177	2.7765	2.7765	4.4639	4.0219	1.9894	4.0219	3.0887	3.0887	5.8843	5.1010	0.9671	5.1010
O12	4.3015	2.4666	2.4666	3.7978	3.7978	1.4157	5.6797	2.8417	2.8417	4.9177	4.9177		4.4639	2.7765	2.7765	4.0219	4.0219	1.9894	5.8843	3.0887	3.0887	5.1010	5.1010	0.9671
H13	1.0984	2.7351	2.7351	2.1569	2.1569	3.3055	1.9894	4.0219	4.0219	2.7765	2.7765	4.4639		2.4844	2.4844	3.0557	3.0557	3.9383	2.8104	4.5356	4.5356	2.5718	2.5718	4.3917
H14	2.7351	1.0984	2.7351	3.3055	2.1569	2.1569	4.0219	1.9894	4.0219	4.4639	2.7765	2.7765	2.4844		2.4844	3.9383	3.0557	3.0557	4.5356	2.8104	4.5356	4.3917	2.5718	2.5718
H15	2.7351	2.7351	1.0984	2.1569	3.3055	2.1569	4.0219	4.0219	1.9894	2.7765	4.4639	2.7765	2.4844	2.4844		3.0557	3.9383	3.0557	4.5356	4.5356	2.8104	2.5718	4.3917	2.5718
H16	2.1569	3.3055	2.1569	1.0984	2.7351	2.7351	2.7765	4.4639	2.7765	1.9894	4.0219	4.0219	3.0557	3.9383	3.0557		2.4844	2.4844	2.5718	4.3917	2.5718	2.8104	4.5356	4.5356
H17	2.1569	2.1569	3.3055	2.7351	1.0984	2.7351	2.7765	2.7765	4.4639	4.0219	1.9894	4.0219	3.0557	3.0557	3.9383	2.4844		2.4844	2.5718	2.5718	4.3917	4.5356	2.8104	4.5356
H18	3.3055	2.1569	2.1569	2.7351	2.7351	1.0984	4.4639	2.7765	2.7765	4.0219	4.0219	1.9894	3.9383	3.0557	3.0557	2.4844	2.4844		4.3917	2.5718	2.5718	4.5356	4.5356	2.8104
H19	1.9567	4.0878	4.0878	2.6642	2.6642	4.4698	0.9671	5.1010	5.1010	3.0887	3.0887	5.8843	2.8104	4.5356	4.5356	2.5718	2.5718	4.3917		5.1009	5.1009	3.5835	3.5835	6.2338
H20	4.0878	1.9567	4.0878	4.4698	2.6642	2.6642	5.1010	0.9671	5.1010	5.8843	3.0887	3.0887	4.5356	2.8104	4.5356	4.3917	2.5718	2.5718	5.1009		5.1009	6.2338	3.5835	3.5835
H21	4.0878	4.0878	1.9567	2.6642	4.4698	2.6642	5.1010	5.1010	0.9671	3.0887	5.8843	3.0887	4.5356	4.5356	2.8104	2.5718	4.3917	2.5718	5.1009	5.1009		3.5835	6.2338	3.5835
H22	2.6642	4.4698	2.6642	1.9567	4.0878	4.0878	3.0887	5.8843	3.0887	0.9671	5.1010	5.1010	2.5718	4.3917	2.5718	2.8104	4.5356	4.5356	3.5835	6.2338	3.5835		5.1009	5.1009
H23	2.6642	2.6642	4.4698	4.0878	1.9567	4.0878	3.0887	3.0887	5.8843	5.1010	0.9671	5.1010	2.5718	2.5718	4.3917	4.5356	2.8104	4.5356	3.5835	3.5835	6.2338	5.1009		5.1009
H24	4.4698	2.6642	2.6642	4.0878	4.0878	1.9567	5.8843	3.0887	3.0887	5.1010	5.1010	0.9671	4.3917	2.5718	2.5718	4.5356	4.5356	2.8104	6.2338	3.5835	3.5835	5.1009	5.1009

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.942	C1	C4	O10	112.945
C1	C4	H16	108.376	C1	C5	C2	109.942
C1	C5	O11	112.945	C1	C5	H17	108.376
C1	O7	H19	108.950	C2	C5	O11	112.945
C2	C5	H17	108.376	C2	C6	C3	109.942
C2	C6	O12	112.945	C2	C6	H18	108.376
C2	O8	H20	108.950	C3	C4	O10	112.945
C3	C4	H16	108.376	C3	C6	O12	112.945
C3	C6	H18	108.376	C3	O9	H21	108.950
C4	C1	C5	109.942	C4	C1	O7	112.945
C4	C1	H13	108.376	C4	C3	C6	109.942
C4	C3	O9	112.945	C4	C3	H15	108.376
C4	O10	H22	108.950	C5	C1	O7	112.945
C5	C1	H13	108.376	C5	C2	C6	109.942
C5	C2	O8	112.945	C5	C2	H14	108.376
C5	O11	H23	108.950	C6	C2	O8	112.945
C6	C2	H14	108.376	C6	C3	O9	112.945
C6	C3	H15	108.376	C6	O12	H24	108.950
O7	C1	H13	103.904	O8	C2	H14	103.904
O9	C3	H15	103.904	O10	C4	H16	103.904
O11	C5	H17	103.904	O12	C6	H18	103.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.059
3	C	-0.059
4	C	-0.059
5	C	-0.059
6	C	-0.059
7	O	-0.295
8	O	-0.295
9	O	-0.295
10	O	-0.295
11	O	-0.295
12	O	-0.295
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.092
17	H	0.092
18	H	0.092
19	H	0.262
20	H	0.262
21	H	0.262
22	H	0.262
23	H	0.262
24	H	0.262

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.267	0.000	0.000
y	0.000	14.267	0.000
z	0.000	0.000	12.343

<r²> (average value of r²) Å²

<r²>	594.911
(<r²>)^1/2	24.391

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)