CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-686.424437
Energy at 298.15K	-686.439843
HF Energy	-686.424437
Nuclear repulsion energy	822.193022

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3642	3621	0.00
2	A_1g	2908	2891	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	977	971	0.00
7	A_1g	434	432	0.00
8	A_1g	120	119	0.00
9	A_1u	1264	1256	0.00
10	A_1u	987	981	0.00
11	A_1u	308	306	0.00
12	A_1u	122	121	0.00
13	A_2g	1117	1110	0.00
14	A_2g	623	620	0.00
15	A_2g	167	166	0.00
16	A_2u	3640	3619	56.81
17	A_2u	2937	2920	190.87
18	A_2u	1396	1388	28.97
19	A_2u	1244	1237	0.46
20	A_2u	1099	1092	22.29
21	A_2u	560	556	0.42
22	A_2u	226	225	17.36
23	E_g	3640	3619	0.00
23	E_g	3640	3619	0.00
24	E_g	2913	2896	0.00
24	E_g	2913	2896	0.00
25	E_g	1380	1372	0.00
25	E_g	1380	1372	0.00
26	E_g	1319	1312	0.00
26	E_g	1319	1312	0.00
27	E_g	1172	1165	0.00
27	E_g	1172	1165	0.00
28	E_g	1106	1099	0.00
28	E_g	1106	1099	0.00
29	E_g	987	981	0.00
29	E_g	987	981	0.00
30	E_g	408	405	0.00
30	E_g	408	405	0.00
31	E_g	366	364	0.00
31	E_g	366	364	0.00
32	E_g	287	285	0.00
32	E_g	287	285	0.00
33	E_g	135	134	0.00
33	E_g	135	134	0.00
34	E_u	3641	3620	14.37
34	E_u	3641	3620	14.37
35	E_u	2901	2884	0.68
35	E_u	2901	2884	0.68
36	E_u	1374	1366	148.84
36	E_u	1374	1366	148.85
37	E_u	1315	1307	23.27
37	E_u	1315	1307	23.26
38	E_u	1154	1147	124.46
38	E_u	1154	1147	124.46
39	E_u	1115	1108	72.81
39	E_u	1115	1108	72.81
40	E_u	960	955	217.92
40	E_u	960	955	217.92
41	E_u	618	614	7.78
41	E_u	618	614	7.78
42	E_u	309	307	114.91
42	E_u	309	307	114.91
43	E_u	207	206	197.18
43	E_u	207	206	197.18
44	E_u	74	73	4.14
44	E_u	74	73	4.15

Unscaled Zero Point Vibrational Energy (zpe) 41186.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 40947.5 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.03231	0.03231	0.01688

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

Geometric Data calculated at PBEPBEultrafine/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	-0.066
O8	0.000	-2.849	-0.066
O9	2.468	1.425	-0.066
O10	0.000	2.849	0.066
O11	-2.468	-1.425	0.066
O12	2.468	-1.425	0.066
H13	-1.250	0.722	1.363
H14	0.000	-1.443	1.363
H15	1.250	0.722	1.363
H16	0.000	1.443	-1.363
H17	-1.250	-0.722	-1.363
H18	1.250	-0.722	-1.363
H19	-2.530	1.461	-1.042
H20	0.000	-2.922	-1.042
H21	2.530	1.461	-1.042
H22	0.000	2.922	1.042
H23	-2.530	-1.461	1.042
H24	2.530	-1.461	1.042

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		2.5415	2.5415	1.5471	1.5471	2.9754	1.4167	3.8144	3.8144	2.4745	2.4745	4.3204	1.1176	2.7573	2.7573	2.1687	2.1687	3.3252	1.9423	4.0785	4.0785	2.6529	2.6529	4.4609
C2	2.5415		2.5415	2.9754	1.5471	1.5471	3.8144	1.4167	3.8144	4.3204	2.4745	2.4745	2.7573	1.1176	2.7573	3.3252	2.1687	2.1687	4.0785	1.9423	4.0785	4.4609	2.6529	2.6529
C3	2.5415	2.5415		1.5471	2.9754	1.5471	3.8144	3.8144	1.4167	2.4745	4.3204	2.4745	2.7573	2.7573	1.1176	2.1687	3.3252	2.1687	4.0785	4.0785	1.9423	2.6529	4.4609	2.6529
C4	1.5471	2.9754	1.5471		2.5415	2.5415	2.4745	4.3204	2.4745	1.4167	3.8144	3.8144	2.1687	3.3252	2.1687	1.1176	2.7573	2.7573	2.6529	4.4609	2.6529	1.9423	4.0785	4.0785
C5	1.5471	1.5471	2.9754	2.5415		2.5415	2.4745	2.4745	4.3204	3.8144	1.4167	3.8144	2.1687	2.1687	3.3252	2.7573	1.1176	2.7573	2.6529	2.6529	4.4609	4.0785	1.9423	4.0785
C6	2.9754	1.5471	1.5471	2.5415	2.5415		4.3204	2.4745	2.4745	3.8144	3.8144	1.4167	3.3252	2.1687	2.1687	2.7573	2.7573	1.1176	4.4609	2.6529	2.6529	4.0785	4.0785	1.9423
O7	1.4167	3.8144	3.8144	2.4745	2.4745	4.3204		4.9353	4.9353	2.8525	2.8525	5.7003	2.0045	4.0442	4.0442	2.7875	2.7875	4.4842	0.9787	5.0925	5.0925	3.0917	3.0917	5.8766
O8	3.8144	1.4167	3.8144	4.3204	2.4745	2.4745	4.9353		4.9353	5.7003	2.8525	2.8525	4.0442	2.0045	4.0442	4.4842	2.7875	2.7875	5.0925	0.9787	5.0925	5.8766	3.0917	3.0917
O9	3.8144	3.8144	1.4167	2.4745	4.3204	2.4745	4.9353	4.9353		2.8525	5.7003	2.8525	4.0442	4.0442	2.0045	2.7875	4.4842	2.7875	5.0925	5.0925	0.9787	3.0917	5.8766	3.0917
O10	2.4745	4.3204	2.4745	1.4167	3.8144	3.8144	2.8525	5.7003	2.8525		4.9353	4.9353	2.7875	4.4842	2.7875	2.0045	4.0442	4.0442	3.0917	5.8766	3.0917	0.9787	5.0925	5.0925
O11	2.4745	2.4745	4.3204	3.8144	1.4167	3.8144	2.8525	2.8525	5.7003	4.9353		4.9353	2.7875	2.7875	4.4842	4.0442	2.0045	4.0442	3.0917	3.0917	5.8766	5.0925	0.9787	5.0925
O12	4.3204	2.4745	2.4745	3.8144	3.8144	1.4167	5.7003	2.8525	2.8525	4.9353	4.9353		4.4842	2.7875	2.7875	4.0442	4.0442	2.0045	5.8766	3.0917	3.0917	5.0925	5.0925	0.9787
H13	1.1176	2.7573	2.7573	2.1687	2.1687	3.3252	2.0045	4.0442	4.0442	2.7875	2.7875	4.4842		2.4999	2.4999	3.0837	3.0837	3.9697	2.8228	4.5409	4.5409	2.5506	2.5506	4.3769
H14	2.7573	1.1176	2.7573	3.3252	2.1687	2.1687	4.0442	2.0045	4.0442	4.4842	2.7875	2.7875	2.4999		2.4999	3.9697	3.0837	3.0837	4.5409	2.8228	4.5409	4.3769	2.5506	2.5506
H15	2.7573	2.7573	1.1176	2.1687	3.3252	2.1687	4.0442	4.0442	2.0045	2.7875	4.4842	2.7875	2.4999	2.4999		3.0837	3.9697	3.0837	4.5409	4.5409	2.8228	2.5506	4.3769	2.5506
H16	2.1687	3.3252	2.1687	1.1176	2.7573	2.7573	2.7875	4.4842	2.7875	2.0045	4.0442	4.0442	3.0837	3.9697	3.0837		2.4999	2.4999	2.5506	4.3769	2.5506	2.8228	4.5409	4.5409
H17	2.1687	2.1687	3.3252	2.7573	1.1176	2.7573	2.7875	2.7875	4.4842	4.0442	2.0045	4.0442	3.0837	3.0837	3.9697	2.4999		2.4999	2.5506	2.5506	4.3769	4.5409	2.8228	4.5409
H18	3.3252	2.1687	2.1687	2.7573	2.7573	1.1176	4.4842	2.7875	2.7875	4.0442	4.0442	2.0045	3.9697	3.0837	3.0837	2.4999	2.4999		4.3769	2.5506	2.5506	4.5409	4.5409	2.8228
H19	1.9423	4.0785	4.0785	2.6529	2.6529	4.4609	0.9787	5.0925	5.0925	3.0917	3.0917	5.8766	2.8228	4.5409	4.5409	2.5506	2.5506	4.3769		5.0607	5.0607	3.5891	3.5891	6.2042
H20	4.0785	1.9423	4.0785	4.4609	2.6529	2.6529	5.0925	0.9787	5.0925	5.8766	3.0917	3.0917	4.5409	2.8228	4.5409	4.3769	2.5506	2.5506	5.0607		5.0607	6.2042	3.5891	3.5891
H21	4.0785	4.0785	1.9423	2.6529	4.4609	2.6529	5.0925	5.0925	0.9787	3.0917	5.8766	3.0917	4.5409	4.5409	2.8228	2.5506	4.3769	2.5506	5.0607	5.0607		3.5891	6.2042	3.5891
H22	2.6529	4.4609	2.6529	1.9423	4.0785	4.0785	3.0917	5.8766	3.0917	0.9787	5.0925	5.0925	2.5506	4.3769	2.5506	2.8228	4.5409	4.5409	3.5891	6.2042	3.5891		5.0607	5.0607
H23	2.6529	2.6529	4.4609	4.0785	1.9423	4.0785	3.0917	3.0917	5.8766	5.0925	0.9787	5.0925	2.5506	2.5506	4.3769	4.5409	2.8228	4.5409	3.5891	3.5891	6.2042	5.0607		5.0607
H24	4.4609	2.6529	2.6529	4.0785	4.0785	1.9423	5.8766	3.0917	3.0917	5.0925	5.0925	0.9787	4.3769	2.5506	2.5506	4.5409	4.5409	2.8228	6.2042	3.5891	3.5891	5.0607	5.0607

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.445	C1	C4	O10	113.140
C1	C4	H16	107.861	C1	C5	C2	110.445
C1	C5	O11	113.140	C1	C5	H17	107.861
C1	O7	H19	106.937	C2	C5	O11	113.140
C2	C5	H17	107.861	C2	C6	C3	110.445
C2	C6	O12	113.140	C2	C6	H18	107.861
C2	O8	H20	106.937	C3	C4	O10	113.140
C3	C4	H16	107.861	C3	C6	O12	113.140
C3	C6	H18	107.861	C3	O9	H21	106.937
C4	C1	C5	110.445	C4	C1	O7	113.140
C4	C1	H13	107.861	C4	C3	C6	110.445
C4	C3	O9	113.140	C4	C3	H15	107.861
C4	O10	H22	106.937	C5	C1	O7	113.140
C5	C1	H13	107.861	C5	C2	C6	110.445
C5	C2	O8	113.140	C5	C2	H14	107.861
C5	O11	H23	106.937	C6	C2	O8	113.140
C6	C2	H14	107.861	C6	C3	O9	113.140
C6	C3	H15	107.861	C6	O12	H24	106.937
O7	C1	H13	103.925	O8	C2	H14	103.925
O9	C3	H15	103.925	O10	C4	H16	103.925
O11	C5	H17	103.925	O12	C6	H18	103.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-81.505	0.000	0.000
y	0.000	-81.505	0.000
z	0.000	0.000	-57.253

Traceless
	x	y	z
x	-12.126	0.000	0.000
y	0.000	-12.126	0.000
z	0.000	0.000	24.252

Polar
3z²-r²	48.504
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	13.313	0.000	0.000
y	0.000	13.313	0.000
z	0.000	0.000	12.310

<r²> (average value of r²) Å²

<r²>	596.831
(<r²>)^1/2	24.430

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)