CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-687.107627
Energy at 298.15K
HF Energy	-687.107627
Nuclear repulsion energy	816.174014

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3608	3599	0.00
2	A_1g	2918	2911	0.00
3	A_1g	1420	1416	0.00
4	A_1g	1319	1316	0.00
5	A_1g	1096	1093	0.00
6	A_1g	970	967	0.00
7	A_1g	418	417	0.00
8	A_1g	111	111	0.00
9	A_1u	1283	1280	0.00
10	A_1u	929	927	0.00
11	A_1u	316	316	0.00
12	A_1u	90i	90i	0.00
13	A_2g	1145	1142	0.00
14	A_2g	610	608	0.00
15	A_2g	1i	1i	0.00
16	A_2u	3607	3598	11.99
17	A_2u	2949	2942	205.56
18	A_2u	1425	1422	24.84
19	A_2u	1244	1241	7.03
20	A_2u	1070	1067	22.85
21	A_2u	545	543	0.38
22	A_2u	223	222	22.10
23	E_g	3607	3598	0.00
23	E_g	3607	3598	0.00
24	E_g	2921	2914	0.00
24	E_g	2921	2914	0.00
25	E_g	1404	1401	0.00
25	E_g	1404	1401	0.00
26	E_g	1336	1333	0.00
26	E_g	1336	1333	0.00
27	E_g	1187	1184	0.00
27	E_g	1187	1184	0.00
28	E_g	1062	1059	0.00
28	E_g	1062	1059	0.00
29	E_g	941	939	0.00
29	E_g	941	939	0.00
30	E_g	397	396	0.00
30	E_g	397	396	0.00
31	E_g	354	353	0.00
31	E_g	354	353	0.00
32	E_g	289	288	0.00
32	E_g	289	288	0.00
33	E_g	19i	19i	0.00
33	E_g	19i	19i	0.00
34	E_u	3607	3598	16.48
34	E_u	3607	3598	16.48
35	E_u	2908	2901	0.45
35	E_u	2908	2901	0.45
36	E_u	1398	1395	109.63
36	E_u	1398	1395	109.61
37	E_u	1333	1330	53.88
37	E_u	1333	1330	53.88
38	E_u	1172	1169	111.82
38	E_u	1172	1169	111.80
39	E_u	1061	1059	110.71
39	E_u	1061	1059	110.74
40	E_u	934	932	244.84
40	E_u	934	931	244.78
41	E_u	609	607	11.66
41	E_u	609	607	11.66
42	E_u	300	299	103.65
42	E_u	300	299	103.64
43	E_u	149	149	261.57
43	E_u	149	149	261.57
44	E_u	62	61	13.05
44	E_u	62	61	13.06

Unscaled Zero Point Vibrational Energy (zpe) 40566.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 40465.4 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 BLYP/6-311G*

A	B	C
0.03180	0.03180	0.01660

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	0.739	0.248
C2	0.000	-1.478	0.248
C3	1.280	0.739	0.248
C4	0.000	1.478	-0.248
C5	-1.280	-0.739	-0.248
C6	1.280	-0.739	-0.248
O7	-2.488	1.436	-0.064
O8	0.000	-2.872	-0.064
O9	2.488	1.436	-0.064
O10	0.000	2.872	0.064
O11	-2.488	-1.436	0.064
O12	2.488	-1.436	0.064
H13	-1.269	0.732	1.354
H14	0.000	-1.465	1.354
H15	1.269	0.732	1.354
H16	0.000	1.465	-1.354
H17	-1.269	-0.732	-1.354
H18	1.269	-0.732	-1.354
H19	-2.575	1.487	-1.035
H20	0.000	-2.974	-1.035
H21	2.575	1.487	-1.035
H22	0.000	2.974	1.035
H23	-2.575	-1.487	1.035
H24	2.575	-1.487	1.035

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		2.5601	2.5601	1.5591	1.5591	2.9974	1.4287	3.8442	3.8442	2.4947	2.4947	4.3543	1.1065	2.7785	2.7785	2.1756	2.1756	3.3510	1.9701	4.1312	4.1312	2.6926	2.6926	4.5205
C2	2.5601		2.5601	2.9974	1.5591	1.5591	3.8442	1.4287	3.8442	4.3543	2.4947	2.4947	2.7785	1.1065	2.7785	3.3510	2.1756	2.1756	4.1312	1.9701	4.1312	4.5205	2.6926	2.6926
C3	2.5601	2.5601		1.5591	2.9974	1.5591	3.8442	3.8442	1.4287	2.4947	4.3543	2.4947	2.7785	2.7785	1.1065	2.1756	3.3510	2.1756	4.1312	4.1312	1.9701	2.6926	4.5205	2.6926
C4	1.5591	2.9974	1.5591		2.5601	2.5601	2.4947	4.3543	2.4947	1.4287	3.8442	3.8442	2.1756	3.3510	2.1756	1.1065	2.7785	2.7785	2.6926	4.5205	2.6926	1.9701	4.1312	4.1312
C5	1.5591	1.5591	2.9974	2.5601		2.5601	2.4947	2.4947	4.3543	3.8442	1.4287	3.8442	2.1756	2.1756	3.3510	2.7785	1.1065	2.7785	2.6926	2.6926	4.5205	4.1312	1.9701	4.1312
C6	2.9974	1.5591	1.5591	2.5601	2.5601		4.3543	2.4947	2.4947	3.8442	3.8442	1.4287	3.3510	2.1756	2.1756	2.7785	2.7785	1.1065	4.5205	2.6926	2.6926	4.1312	4.1312	1.9701
O7	1.4287	3.8442	3.8442	2.4947	2.4947	4.3543		4.9751	4.9751	2.8752	2.8752	5.7461	1.9979	4.0761	4.0761	2.8027	2.8027	4.5253	0.9763	5.1552	5.1552	3.1236	3.1236	5.9481
O8	3.8442	1.4287	3.8442	4.3543	2.4947	2.4947	4.9751		4.9751	5.7461	2.8752	2.8752	4.0761	1.9979	4.0761	4.5253	2.8027	2.8027	5.1552	0.9763	5.1552	5.9481	3.1236	3.1236
O9	3.8442	3.8442	1.4287	2.4947	4.3543	2.4947	4.9751	4.9751		2.8752	5.7461	2.8752	4.0761	4.0761	1.9979	2.8027	4.5253	2.8027	5.1552	5.1552	0.9763	3.1236	5.9481	3.1236
O10	2.4947	4.3543	2.4947	1.4287	3.8442	3.8442	2.8752	5.7461	2.8752		4.9751	4.9751	2.8027	4.5253	2.8027	1.9979	4.0761	4.0761	3.1236	5.9481	3.1236	0.9763	5.1552	5.1552
O11	2.4947	2.4947	4.3543	3.8442	1.4287	3.8442	2.8752	2.8752	5.7461	4.9751		4.9751	2.8027	2.8027	4.5253	4.0761	1.9979	4.0761	3.1236	3.1236	5.9481	5.1552	0.9763	5.1552
O12	4.3543	2.4947	2.4947	3.8442	3.8442	1.4287	5.7461	2.8752	2.8752	4.9751	4.9751		4.5253	2.8027	2.8027	4.0761	4.0761	1.9979	5.9481	3.1236	3.1236	5.1552	5.1552	0.9763
H13	1.1065	2.7785	2.7785	2.1756	2.1756	3.3510	1.9979	4.0761	4.0761	2.8027	2.8027	4.5253		2.5373	2.5373	3.0796	3.0796	3.9903	2.8255	4.5882	4.5882	2.5950	2.5950	4.4500
H14	2.7785	1.1065	2.7785	3.3510	2.1756	2.1756	4.0761	1.9979	4.0761	4.5253	2.8027	2.8027	2.5373		2.5373	3.9903	3.0796	3.0796	4.5882	2.8255	4.5882	4.4500	2.5950	2.5950
H15	2.7785	2.7785	1.1065	2.1756	3.3510	2.1756	4.0761	4.0761	1.9979	2.8027	4.5253	2.8027	2.5373	2.5373		3.0796	3.9903	3.0796	4.5882	4.5882	2.8255	2.5950	4.4500	2.5950
H16	2.1756	3.3510	2.1756	1.1065	2.7785	2.7785	2.8027	4.5253	2.8027	1.9979	4.0761	4.0761	3.0796	3.9903	3.0796		2.5373	2.5373	2.5950	4.4500	2.5950	2.8255	4.5882	4.5882
H17	2.1756	2.1756	3.3510	2.7785	1.1065	2.7785	2.8027	2.8027	4.5253	4.0761	1.9979	4.0761	3.0796	3.0796	3.9903	2.5373		2.5373	2.5950	2.5950	4.4500	4.5882	2.8255	4.5882
H18	3.3510	2.1756	2.1756	2.7785	2.7785	1.1065	4.5253	2.8027	2.8027	4.0761	4.0761	1.9979	3.9903	3.0796	3.0796	2.5373	2.5373		4.4500	2.5950	2.5950	4.5882	4.5882	2.8255
H19	1.9701	4.1312	4.1312	2.6926	2.6926	4.5205	0.9763	5.1552	5.1552	3.1236	3.1236	5.9481	2.8255	4.5882	4.5882	2.5950	2.5950	4.4500		5.1503	5.1503	3.6226	3.6226	6.2967
H20	4.1312	1.9701	4.1312	4.5205	2.6926	2.6926	5.1552	0.9763	5.1552	5.9481	3.1236	3.1236	4.5882	2.8255	4.5882	4.4500	2.5950	2.5950	5.1503		5.1503	6.2967	3.6226	3.6226
H21	4.1312	4.1312	1.9701	2.6926	4.5205	2.6926	5.1552	5.1552	0.9763	3.1236	5.9481	3.1236	4.5882	4.5882	2.8255	2.5950	4.4500	2.5950	5.1503	5.1503		3.6226	6.2967	3.6226
H22	2.6926	4.5205	2.6926	1.9701	4.1312	4.1312	3.1236	5.9481	3.1236	0.9763	5.1552	5.1552	2.5950	4.4500	2.5950	2.8255	4.5882	4.5882	3.6226	6.2967	3.6226		5.1503	5.1503
H23	2.6926	2.6926	4.5205	4.1312	1.9701	4.1312	3.1236	3.1236	5.9481	5.1552	0.9763	5.1552	2.5950	2.5950	4.4500	4.5882	2.8255	4.5882	3.6226	3.6226	6.2967	5.1503		5.1503
H24	4.5205	2.6926	2.6926	4.1312	4.1312	1.9701	5.9481	3.1236	3.1236	5.1552	5.1552	0.9763	4.4500	2.5950	2.5950	4.5882	4.5882	2.8255	6.2967	3.6226	3.6226	5.1503	5.1503

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.377	C1	C4	O10	113.157
C1	C4	H16	108.209	C1	C5	C2	110.377
C1	C5	O11	113.157	C1	C5	H17	108.208
C1	O7	H19	108.543	C2	C5	O11	113.157
C2	C5	H17	108.209	C2	C6	C3	110.377
C2	C6	O12	113.157	C2	C6	H18	108.209
C2	O8	H20	108.543	C3	C4	O10	113.157
C3	C4	H16	108.209	C3	C6	O12	113.157
C3	C6	H18	108.208	C3	O9	H21	108.543
C4	C1	C5	110.377	C4	C1	O7	113.157
C4	C1	H13	108.209	C4	C3	C6	110.377
C4	C3	O9	113.157	C4	C3	H15	108.209
C4	O10	H22	108.543	C5	C1	O7	113.157
C5	C1	H13	108.208	C5	C2	C6	110.377
C5	C2	O8	113.157	C5	C2	H14	108.209
C5	O11	H23	108.543	C6	C2	O8	113.157
C6	C2	H14	108.209	C6	C3	O9	113.157
C6	C3	H15	108.208	C6	O12	H24	108.543
O7	C1	H13	103.276	O8	C2	H14	103.276
O9	C3	H15	103.276	O10	C4	H16	103.276
O11	C5	H17	103.276	O12	C6	H18	103.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.030
2	C	-0.030
3	C	-0.030
4	C	-0.030
5	C	-0.030
6	C	-0.030
7	O	-0.488
8	O	-0.488
9	O	-0.488
10	O	-0.488
11	O	-0.488
12	O	-0.488
13	H	0.160
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160
18	H	0.160
19	H	0.358
20	H	0.358
21	H	0.358
22	H	0.358
23	H	0.358
24	H	0.358

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	-85.213	0.000	0.000
y	0.000	-85.213	0.000
z	0.000	0.000	-57.353

Traceless
	x	y	z
x	-13.930	0.000	0.000
y	0.000	-13.930	0.000
z	0.000	0.000	27.860

Polar
3z²-r²	55.720
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	13.810	0.000	0.000
y	0.000	13.810	-0.000
z	0.000	-0.000	12.424

<r²> (average value of r²) Å²

<r²>	607.857
(<r²>)^1/2	24.655

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)