CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-682.564825
Energy at 298.15K
HF Energy	-682.564825
Nuclear repulsion energy	814.204679

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3350	3319	0.00
2	A_1g	2943	2916	0.00
3	A_1g	1394	1381	0.00
4	A_1g	1338	1325	0.00
5	A_1g	1122	1112	0.00
6	A_1g	967	958	0.00
7	A_1g	424	420	0.00
8	A_1g	125	124	0.00
9	A_1u	1297	1285	0.00
10	A_1u	956	948	0.00
11	A_1u	289	287	0.00
12	A_1u	65	65	0.00
13	A_2g	1170	1160	0.00
14	A_2g	598	593	0.00
15	A_2g	113i	112i	0.00
16	A_2u	3350	3319	1.01
17	A_2u	2979	2952	131.65
18	A_2u	1404	1391	56.11
19	A_2u	1279	1267	0.01
20	A_2u	1053	1044	22.68
21	A_2u	551	546	0.11
22	A_2u	212	210	21.20
23	E_g	3349	3319	0.00
23	E_g	3349	3319	0.00
24	E_g	2953	2926	0.00
24	E_g	2953	2926	0.00
25	E_g	1394	1381	0.00
25	E_g	1394	1381	0.00
26	E_g	1339	1326	0.00
26	E_g	1339	1326	0.00
27	E_g	1215	1204	0.00
27	E_g	1215	1204	0.00
28	E_g	1055	1046	0.00
28	E_g	1055	1046	0.00
29	E_g	942	934	0.00
29	E_g	942	934	0.00
30	E_g	393	389	0.00
30	E_g	393	389	0.00
31	E_g	355	351	0.00
31	E_g	355	351	0.00
32	E_g	275	273	0.00
32	E_g	275	273	0.00
33	E_g	47	47	0.00
33	E_g	47	47	0.00
34	E_u	3349	3319	7.60
34	E_u	3349	3319	7.60
35	E_u	2937	2910	0.12
35	E_u	2937	2910	0.12
36	E_u	1373	1361	103.79
36	E_u	1373	1361	103.79
37	E_u	1355	1342	26.55
37	E_u	1355	1342	26.55
38	E_u	1181	1171	59.67
38	E_u	1181	1171	59.67
39	E_u	1082	1072	105.91
39	E_u	1082	1072	105.91
40	E_u	917	908	212.21
40	E_u	917	908	212.21
41	E_u	604	599	8.12
41	E_u	604	599	8.12
42	E_u	275	273	94.77
42	E_u	275	273	94.77
43	E_u	158	157	286.32
43	E_u	158	157	286.32
44	E_u	79	78	15.27
44	E_u	79	78	15.27

Unscaled Zero Point Vibrational Energy (zpe) 40002.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39638.4 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/3-21G

A	B	C
0.03176	0.03176	0.01658

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.455	0.265
C2	-1.260	-0.728	0.265
C3	1.260	-0.728	0.265
C4	1.260	0.728	-0.265
C5	-1.260	0.728	-0.265
C6	0.000	-1.455	-0.265
O7	0.000	2.885	0.005
O8	-2.498	-1.442	0.005
O9	2.498	-1.442	0.005
O10	2.498	1.442	-0.005
O11	-2.498	1.442	-0.005
O12	0.000	-2.885	-0.005
H13	0.000	1.389	1.374
H14	-1.203	-0.695	1.374
H15	1.203	-0.695	1.374
H16	1.203	0.695	-1.374
H17	-1.203	0.695	-1.374
H18	0.000	-1.389	-1.374
H19	0.000	2.990	-0.997
H20	-2.589	-1.495	-0.997
H21	2.589	-1.495	-0.997
H22	2.589	1.495	0.997
H23	-2.589	1.495	0.997
H24	0.000	-2.990	0.997

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		2.5202	2.5202	1.5486	1.5486	2.9579	1.4531	3.8345	3.8345	2.5128	2.5128	4.3481	1.1104	2.7014	2.7014	2.1706	2.1706	3.2827	1.9870	4.1229	4.1229	2.6909	2.6909	4.5046
C2	2.5202		2.5202	2.9579	1.5486	1.5486	3.8345	1.4531	3.8345	4.3481	2.5128	2.5128	2.7014	1.1104	2.7014	3.2827	2.1706	2.1706	4.1229	1.9870	4.1229	4.5045	2.6909	2.6909
C3	2.5202	2.5202		1.5486	2.9579	1.5486	3.8345	3.8345	1.4531	2.5128	4.3481	2.5128	2.7014	2.7014	1.1104	2.1706	3.2827	2.1706	4.1229	4.1229	1.9870	2.6909	4.5045	2.6909
C4	1.5486	2.9579	1.5486		2.5202	2.5202	2.5128	4.3481	2.5128	1.4531	3.8345	3.8345	2.1706	3.2827	2.1706	1.1104	2.7014	2.7014	2.6909	4.5045	2.6909	1.9870	4.1229	4.1229
C5	1.5486	1.5486	2.9579	2.5202		2.5202	2.5128	2.5128	4.3481	3.8345	1.4531	3.8345	2.1706	2.1706	3.2827	2.7014	1.1104	2.7014	2.6909	2.6909	4.5045	4.1229	1.9870	4.1229
C6	2.9579	1.5486	1.5486	2.5202	2.5202		4.3481	2.5128	2.5128	3.8345	3.8345	1.4531	3.2827	2.1706	2.1706	2.7014	2.7014	1.1104	4.5046	2.6909	2.6909	4.1229	4.1229	1.9870
O7	1.4531	3.8345	3.8345	2.5128	2.5128	4.3481		4.9964	4.9964	2.8847	2.8847	5.7694	2.0269	4.0165	4.0165	2.8540	2.8540	4.4910	1.0077	5.1854	5.1854	3.1014	3.1014	5.9575
O8	3.8345	1.4531	3.8345	4.3481	2.5128	2.5128	4.9964		4.9964	5.7694	2.8847	2.8847	4.0165	2.0269	4.0165	4.4910	2.8540	2.8540	5.1854	1.0077	5.1854	5.9575	3.1014	3.1014
O9	3.8345	3.8345	1.4531	2.5128	4.3481	2.5128	4.9964	4.9964		2.8847	5.7694	2.8847	4.0165	4.0165	2.0269	2.8540	4.4910	2.8540	5.1854	5.1854	1.0077	3.1014	5.9575	3.1014
O10	2.5128	4.3481	2.5128	1.4531	3.8345	3.8345	2.8847	5.7694	2.8847		4.9964	4.9964	2.8540	4.4910	2.8540	2.0269	4.0165	4.0165	3.1014	5.9575	3.1014	1.0077	5.1854	5.1854
O11	2.5128	2.5128	4.3481	3.8345	1.4531	3.8345	2.8847	2.8847	5.7694	4.9964		4.9964	2.8540	2.8540	4.4910	4.0165	2.0269	4.0165	3.1014	3.1014	5.9575	5.1854	1.0077	5.1854
O12	4.3481	2.5128	2.5128	3.8345	3.8345	1.4531	5.7694	2.8847	2.8847	4.9964	4.9964		4.4910	2.8540	2.8540	4.0165	4.0165	2.0269	5.9575	3.1014	3.1014	5.1854	5.1854	1.0077
H13	1.1104	2.7014	2.7014	2.1706	2.1706	3.2827	2.0269	4.0165	4.0165	2.8540	2.8540	4.4910		2.4064	2.4064	3.0786	3.0786	3.9075	2.8602	4.5433	4.5433	2.6185	2.6185	4.3952
H14	2.7014	1.1104	2.7014	3.2827	2.1706	2.1706	4.0165	2.0269	4.0165	4.4910	2.8540	2.8540	2.4064		2.4064	3.9075	3.0786	3.0786	4.5433	2.8602	4.5433	4.3952	2.6185	2.6185
H15	2.7014	2.7014	1.1104	2.1706	3.2827	2.1706	4.0165	4.0165	2.0269	2.8540	4.4910	2.8540	2.4064	2.4064		3.0786	3.9075	3.0786	4.5433	4.5433	2.8602	2.6185	4.3952	2.6185
H16	2.1706	3.2827	2.1706	1.1104	2.7014	2.7014	2.8540	4.4910	2.8540	2.0269	4.0165	4.0165	3.0786	3.9075	3.0786		2.4064	2.4064	2.6185	4.3952	2.6185	2.8602	4.5433	4.5433
H17	2.1706	2.1706	3.2827	2.7014	1.1104	2.7014	2.8540	2.8540	4.4910	4.0165	2.0269	4.0165	3.0786	3.0786	3.9075	2.4064		2.4064	2.6185	2.6185	4.3952	4.5433	2.8602	4.5433
H18	3.2827	2.1706	2.1706	2.7014	2.7014	1.1104	4.4910	2.8540	2.8540	4.0165	4.0165	2.0269	3.9075	3.0786	3.0786	2.4064	2.4064		4.3952	2.6185	2.6185	4.5433	4.5433	2.8602
H19	1.9870	4.1229	4.1229	2.6909	2.6909	4.5046	1.0077	5.1854	5.1854	3.1014	3.1014	5.9575	2.8602	4.5433	4.5433	2.6185	2.6185	4.3952		5.1783	5.1783	3.5936	3.5936	6.3031
H20	4.1229	1.9870	4.1229	4.5045	2.6909	2.6909	5.1854	1.0077	5.1854	5.9575	3.1014	3.1014	4.5433	2.8602	4.5433	4.3952	2.6185	2.6185	5.1783		5.1783	6.3031	3.5936	3.5936
H21	4.1229	4.1229	1.9870	2.6909	4.5045	2.6909	5.1854	5.1854	1.0077	3.1014	5.9575	3.1014	4.5433	4.5433	2.8602	2.6185	4.3952	2.6185	5.1783	5.1783		3.5936	6.3031	3.5936
H22	2.6909	4.5045	2.6909	1.9870	4.1229	4.1229	3.1014	5.9575	3.1014	1.0077	5.1854	5.1854	2.6185	4.3952	2.6185	2.8602	4.5433	4.5433	3.5936	6.3031	3.5936		5.1783	5.1783
H23	2.6909	2.6909	4.5045	4.1229	1.9870	4.1229	3.1014	3.1014	5.9575	5.1854	1.0077	5.1854	2.6185	2.6185	4.3952	4.5433	2.8602	4.5433	3.5936	3.5936	6.3031	5.1783		5.1783
H24	4.5046	2.6909	2.6909	4.1229	4.1229	1.9870	5.9575	3.1014	3.1014	5.1854	5.1854	1.0077	4.3952	2.6185	2.6185	4.5433	4.5433	2.8602	6.3031	3.5936	3.5936	5.1783	5.1783

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	108.911	C1	C4	O10	113.637
C1	C4	H16	108.304	C1	C5	C2	108.911
C1	C5	O11	113.637	C1	C5	H17	108.304
C1	O7	H19	106.285	C2	C5	O11	113.637
C2	C5	H17	108.304	C2	C6	C3	108.911
C2	C6	O12	113.637	C2	C6	H18	108.304
C2	O8	H20	106.285	C3	C4	O10	113.637
C3	C4	H16	108.304	C3	C6	O12	113.637
C3	C6	H18	108.304	C3	O9	H21	106.285
C4	C1	C5	108.911	C4	C1	O7	113.637
C4	C1	H13	108.304	C4	C3	C6	108.911
C4	C3	O9	113.637	C4	C3	H15	108.304
C4	O10	H22	106.285	C5	C1	O7	113.637
C5	C1	H13	108.304	C5	C2	C6	108.911
C5	C2	O8	113.637	C5	C2	H14	108.304
C5	O11	H23	106.285	C6	C2	O8	113.637
C6	C2	H14	108.304	C6	C3	O9	113.637
C6	C3	H15	108.304	C6	O12	H24	106.285
O7	C1	H13	103.693	O8	C2	H14	103.693
O9	C3	H15	103.693	O10	C4	H16	103.693
O11	C5	H17	103.693	O12	C6	H18	103.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.043
3	C	-0.043
4	C	-0.043
5	C	-0.043
6	C	-0.043
7	O	-0.493
8	O	-0.493
9	O	-0.493
10	O	-0.493
11	O	-0.493
12	O	-0.493
13	H	0.201
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.201
18	H	0.201
19	H	0.335
20	H	0.335
21	H	0.335
22	H	0.335
23	H	0.335
24	H	0.335

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	-83.036	0.000	0.000
y	0.000	-83.036	0.000
z	0.000	0.000	-57.183

Traceless
	x	y	z
x	-12.927	0.000	0.000
y	0.000	-12.927	0.000
z	0.000	0.000	25.853

Polar
3z²-r²	51.706
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	12.242	0.000	0.000
y	0.000	12.242	0.000
z	0.000	0.000	11.186

<r²> (average value of r²) Å²

<r²>	607.152
(<r²>)^1/2	24.640

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)