CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-686.424367
Energy at 298.15K	-686.439508
HF Energy	-686.424367
Nuclear repulsion energy	822.208628

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3643	3622	0.00
2	A_1g	2906	2889	0.00
3	A_1g	1389	1381	0.00
4	A_1g	1304	1296	0.00
5	A_1g	1156	1149	0.00
6	A_1g	974	969	0.00
7	A_1g	434	432	0.00
8	A_1g	118	117	0.00
9	A_1u	1258	1250	0.00
10	A_1u	984	979	0.00
11	A_1u	305	304	0.00
12	A_1u	96	95	0.00
13	A_2g	1109	1102	0.00
14	A_2g	619	616	0.00
15	A_2g	144	143	0.00
16	A_2u	3642	3620	56.66
17	A_2u	2934	2917	190.84
18	A_2u	1396	1388	28.91
19	A_2u	1243	1236	0.49
20	A_2u	1098	1091	22.70
21	A_2u	559	556	0.42
22	A_2u	225	224	17.47
23	E_g	3642	3620	0.00
23	E_g	3642	3620	0.00
24	E_g	2911	2894	0.00
24	E_g	2911	2894	0.00
25	E_g	1378	1370	0.00
25	E_g	1378	1370	0.00
26	E_g	1317	1309	0.00
26	E_g	1317	1309	0.00
27	E_g	1167	1161	0.00
27	E_g	1167	1161	0.00
28	E_g	1105	1098	0.00
28	E_g	1105	1098	0.00
29	E_g	985	979	0.00
29	E_g	985	979	0.00
30	E_g	404	401	0.00
30	E_g	404	401	0.00
31	E_g	362	360	0.00
31	E_g	362	360	0.00
32	E_g	283	281	0.00
32	E_g	283	281	0.00
33	E_g	115	114	0.00
33	E_g	115	114	0.00
34	E_u	3642	3621	14.30
34	E_u	3642	3621	14.30
35	E_u	2898	2882	0.68
35	E_u	2898	2882	0.68
36	E_u	1371	1363	151.75
36	E_u	1371	1363	151.75
37	E_u	1312	1304	20.69
37	E_u	1312	1304	20.67
38	E_u	1150	1143	128.75
38	E_u	1150	1143	128.79
39	E_u	1111	1105	69.95
39	E_u	1111	1105	70.00
40	E_u	958	953	215.90
40	E_u	958	953	215.87
41	E_u	613	610	7.45
41	E_u	613	610	7.45
42	E_u	306	305	101.38
42	E_u	306	305	101.37
43	E_u	192	191	210.81
43	E_u	192	191	210.86
44	E_u	69	69	4.20
44	E_u	69	69	4.20

Unscaled Zero Point Vibrational Energy (zpe) 41058.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40820.5 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 PBEPBE/cc-pVDZ

A	B	C
0.03231	0.03231	0.01689

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	0.734	0.245
C2	0.000	-1.467	0.245
C3	1.271	0.734	0.245
C4	0.000	1.467	-0.245
C5	-1.271	-0.734	-0.245
C6	1.271	-0.734	-0.245
O7	-2.468	1.425	-0.068
O8	0.000	-2.849	-0.068
O9	2.468	1.425	-0.068
O10	0.000	2.849	0.068
O11	-2.468	-1.425	0.068
O12	2.468	-1.425	0.068
H13	-1.251	0.722	1.362
H14	0.000	-1.444	1.362
H15	1.251	0.722	1.362
H16	0.000	1.444	-1.362
H17	-1.251	-0.722	-1.362
H18	1.251	-0.722	-1.362
H19	-2.529	1.460	-1.044
H20	0.000	-2.921	-1.044
H21	2.529	1.460	-1.044
H22	0.000	2.921	1.044
H23	-2.529	-1.460	1.044
H24	2.529	-1.460	1.044

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		2.5417	2.5417	1.5470	1.5470	2.9755	1.4167	3.8145	3.8145	2.4742	2.4742	4.3203	1.1176	2.7583	2.7583	2.1686	2.1686	3.3260	1.9423	4.0780	4.0780	2.6525	2.6525	4.4602
C2	2.5417		2.5417	2.9755	1.5470	1.5470	3.8145	1.4167	3.8145	4.3203	2.4742	2.4742	2.7583	1.1176	2.7583	3.3260	2.1686	2.1686	4.0780	1.9423	4.0780	4.4602	2.6525	2.6525
C3	2.5417	2.5417		1.5470	2.9755	1.5470	3.8145	3.8145	1.4167	2.4742	4.3203	2.4742	2.7583	2.7583	1.1176	2.1686	3.3260	2.1686	4.0780	4.0780	1.9423	2.6525	4.4602	2.6525
C4	1.5470	2.9755	1.5470		2.5417	2.5417	2.4742	4.3203	2.4742	1.4167	3.8145	3.8145	2.1686	3.3260	2.1686	1.1176	2.7583	2.7583	2.6525	4.4602	2.6525	1.9423	4.0780	4.0780
C5	1.5470	1.5470	2.9755	2.5417		2.5417	2.4742	2.4742	4.3203	3.8145	1.4167	3.8145	2.1686	2.1686	3.3260	2.7583	1.1176	2.7583	2.6525	2.6525	4.4602	4.0780	1.9423	4.0780
C6	2.9755	1.5470	1.5470	2.5417	2.5417		4.3203	2.4742	2.4742	3.8145	3.8145	1.4167	3.3260	2.1686	2.1686	2.7583	2.7583	1.1176	4.4602	2.6525	2.6525	4.0780	4.0780	1.9423
O7	1.4167	3.8145	3.8145	2.4742	2.4742	4.3203		4.9350	4.9350	2.8525	2.8525	5.7001	2.0045	4.0454	4.0454	2.7865	2.7865	4.4846	0.9787	5.0914	5.0914	3.0923	3.0923	5.8760
O8	3.8145	1.4167	3.8145	4.3203	2.4742	2.4742	4.9350		4.9350	5.7001	2.8525	2.8525	4.0454	2.0045	4.0454	4.4846	2.7865	2.7865	5.0914	0.9787	5.0914	5.8760	3.0923	3.0923
O9	3.8145	3.8145	1.4167	2.4742	4.3203	2.4742	4.9350	4.9350		2.8525	5.7001	2.8525	4.0454	4.0454	2.0045	2.7865	4.4846	2.7865	5.0914	5.0914	0.9787	3.0923	5.8760	3.0923
O10	2.4742	4.3203	2.4742	1.4167	3.8145	3.8145	2.8525	5.7001	2.8525		4.9350	4.9350	2.7865	4.4846	2.7865	2.0045	4.0454	4.0454	3.0923	5.8760	3.0923	0.9787	5.0914	5.0914
O11	2.4742	2.4742	4.3203	3.8145	1.4167	3.8145	2.8525	2.8525	5.7001	4.9350		4.9350	2.7865	2.7865	4.4846	4.0454	2.0045	4.0454	3.0923	3.0923	5.8760	5.0914	0.9787	5.0914
O12	4.3203	2.4742	2.4742	3.8145	3.8145	1.4167	5.7001	2.8525	2.8525	4.9350	4.9350		4.4846	2.7865	2.7865	4.0454	4.0454	2.0045	5.8760	3.0923	3.0923	5.0914	5.0914	0.9787
H13	1.1176	2.7583	2.7583	2.1686	2.1686	3.3260	2.0045	4.0454	4.0454	2.7865	2.7865	4.4846		2.5019	2.5019	3.0837	3.0837	3.9710	2.8228	4.5414	4.5414	2.5494	2.5494	4.3767
H14	2.7583	1.1176	2.7583	3.3260	2.1686	2.1686	4.0454	2.0045	4.0454	4.4846	2.7865	2.7865	2.5019		2.5019	3.9710	3.0837	3.0837	4.5414	2.8228	4.5414	4.3767	2.5494	2.5494
H15	2.7583	2.7583	1.1176	2.1686	3.3260	2.1686	4.0454	4.0454	2.0045	2.7865	4.4846	2.7865	2.5019	2.5019		3.0837	3.9710	3.0837	4.5414	4.5414	2.8228	2.5494	4.3767	2.5494
H16	2.1686	3.3260	2.1686	1.1176	2.7583	2.7583	2.7865	4.4846	2.7865	2.0045	4.0454	4.0454	3.0837	3.9710	3.0837		2.5019	2.5019	2.5494	4.3767	2.5494	2.8228	4.5414	4.5414
H17	2.1686	2.1686	3.3260	2.7583	1.1176	2.7583	2.7865	2.7865	4.4846	4.0454	2.0045	4.0454	3.0837	3.0837	3.9710	2.5019		2.5019	2.5494	2.5494	4.3767	4.5414	2.8228	4.5414
H18	3.3260	2.1686	2.1686	2.7583	2.7583	1.1176	4.4846	2.7865	2.7865	4.0454	4.0454	2.0045	3.9710	3.0837	3.0837	2.5019	2.5019		4.3767	2.5494	2.5494	4.5414	4.5414	2.8228
H19	1.9423	4.0780	4.0780	2.6525	2.6525	4.4602	0.9787	5.0914	5.0914	3.0923	3.0923	5.8760	2.8228	4.5414	4.5414	2.5494	2.5494	4.3767		5.0587	5.0587	3.5900	3.5900	6.2031
H20	4.0780	1.9423	4.0780	4.4602	2.6525	2.6525	5.0914	0.9787	5.0914	5.8760	3.0923	3.0923	4.5414	2.8228	4.5414	4.3767	2.5494	2.5494	5.0587		5.0587	6.2031	3.5900	3.5900
H21	4.0780	4.0780	1.9423	2.6525	4.4602	2.6525	5.0914	5.0914	0.9787	3.0923	5.8760	3.0923	4.5414	4.5414	2.8228	2.5494	4.3767	2.5494	5.0587	5.0587		3.5900	6.2031	3.5900
H22	2.6525	4.4602	2.6525	1.9423	4.0780	4.0780	3.0923	5.8760	3.0923	0.9787	5.0914	5.0914	2.5494	4.3767	2.5494	2.8228	4.5414	4.5414	3.5900	6.2031	3.5900		5.0587	5.0587
H23	2.6525	2.6525	4.4602	4.0780	1.9423	4.0780	3.0923	3.0923	5.8760	5.0914	0.9787	5.0914	2.5494	2.5494	4.3767	4.5414	2.8228	4.5414	3.5900	3.5900	6.2031	5.0587		5.0587
H24	4.4602	2.6525	2.6525	4.0780	4.0780	1.9423	5.8760	3.0923	3.0923	5.0914	5.0914	0.9787	4.3767	2.5494	2.5494	4.5414	4.5414	2.8228	6.2031	3.5900	3.5900	5.0587	5.0587

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.469	C1	C4	O10	113.127
C1	C4	H16	107.863	C1	C5	C2	110.469
C1	C5	O11	113.127	C1	C5	H17	107.863
C1	O7	H19	106.929	C2	C5	O11	113.127
C2	C5	H17	107.863	C2	C6	C3	110.469
C2	C6	O12	113.127	C2	C6	H18	107.863
C2	O8	H20	106.929	C3	C4	O10	113.127
C3	C4	H16	107.863	C3	C6	O12	113.127
C3	C6	H18	107.863	C3	O9	H21	106.929
C4	C1	C5	110.469	C4	C1	O7	113.127
C4	C1	H13	107.863	C4	C3	C6	110.469
C4	C3	O9	113.127	C4	C3	H15	107.863
C4	O10	H22	106.929	C5	C1	O7	113.127
C5	C1	H13	107.863	C5	C2	C6	110.469
C5	C2	O8	113.127	C5	C2	H14	107.863
C5	O11	H23	106.929	C6	C2	O8	113.127
C6	C2	H14	107.863	C6	C3	O9	113.127
C6	C3	H15	107.863	C6	O12	H24	106.929
O7	C1	H13	103.922	O8	C2	H14	103.922
O9	C3	H15	103.922	O10	C4	H16	103.922
O11	C5	H17	103.922	O12	C6	H18	103.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.090
2	C	0.090
3	C	0.090
4	C	0.090
5	C	0.090
6	C	0.090
7	O	-0.216
8	O	-0.216
9	O	-0.216
10	O	-0.216
11	O	-0.216
12	O	-0.216
13	H	-0.011
14	H	-0.011
15	H	-0.011
16	H	-0.011
17	H	-0.011
18	H	-0.011
19	H	0.136
20	H	0.136
21	H	0.136
22	H	0.136
23	H	0.136
24	H	0.136

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

Primitive
	x	y	z
x	-81.532	0.000	0.000
y	0.000	-81.532	0.000
z	0.000	0.000	-57.224

Traceless
	x	y	z
x	-12.154	0.000	0.000
y	0.000	-12.154	0.000
z	0.000	0.000	24.308

Polar
3z²-r²	48.616
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	13.311	0.000	0.000
y	0.000	13.311	-0.000
z	0.000	-0.000	12.314

<r²> (average value of r²) Å²

<r²>	596.805
(<r²>)^1/2	24.430

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)