CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-686.947933
Energy at 298.15K
HF Energy	-686.947933
Nuclear repulsion energy	831.472364

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 M06-2X/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3876	3692	0.00
2	A_1g	3009	2866	0.00
3	A_1g	1448	1379	0.00
4	A_1g	1350	1286	0.00
5	A_1g	1241	1182	0.00
6	A_1g	1023	974	0.00
7	A_1g	457	435	0.00
8	A_1g	128	121	0.00
9	A_1u	1338	1274	0.01
10	A_1u	1054	1004	0.00
11	A_2g	1159	1104	0.00
12	A_2g	651	620	0.00
13	A_2g	75	72	0.00
14	A_2u	3874	3690	133.21
15	A_2u	3039	2894	175.28
16	A_2u	1446	1377	20.97
17	A_2u	1304	1242	0.21
18	A_2u	1167	1111	29.21
19	A_2u	587	559	0.26
20	A_2u	315	300	1.45
21	A_2u	314	299	67.54
22	A_2u	314	299	68.16
23	A_2u	237	226	22.00
23	A_2u	22i	21i	0.00
24	E_g	3874	3690	0.00
24	E_g	3874	3690	0.00
25	E_g	3015	2872	0.00
25	E_g	3015	2872	0.00
26	E_g	1425	1357	0.00
26	E_g	1425	1357	0.00
27	E_g	1396	1329	0.00
27	E_g	1396	1329	0.00
28	E_g	1216	1158	0.00
28	E_g	1215	1158	0.00
29	E_g	1177	1121	0.00
29	E_g	1177	1121	0.00
30	E_g	1051	1001	0.00
30	E_g	1051	1001	0.00
31	E_g	413	394	0.00
31	E_g	413	393	0.00
32	E_g	382	364	0.00
32	E_g	382	364	0.00
33	E_g	286	272	0.00
33	E_g	285	272	0.00
34	E_g	86	82	0.00
34	E_g	86	82	0.00
35	E_u	3875	3690	30.84
35	E_u	3875	3690	30.56
36	E_u	3003	2860	1.48
36	E_u	3003	2860	1.38
37	E_u	1427	1359	144.33
37	E_u	1427	1359	144.86
38	E_u	1368	1303	45.74
38	E_u	1368	1303	46.70
39	E_u	1212	1154	206.02
39	E_u	1212	1154	206.19
40	E_u	1174	1119	1.12
40	E_u	1174	1118	1.30
41	E_u	1018	970	224.02
41	E_u	1018	970	225.65
42	E_u	636	606	2.92
42	E_u	636	606	3.01
43	E_u	169	161	266.29
43	E_u	169	161	266.72
44	E_u	73	69	14.82
44	E_u	73	69	14.92

Unscaled Zero Point Vibrational Energy (zpe) 42963.8 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 40918.8 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 M06-2X/6-31G(2df,p)

A	B	C
0.03304	0.03304	0.01729

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.727	0.244
C2	0.000	-1.454	0.244
C3	1.260	0.727	0.244
C4	0.000	1.454	-0.244
C5	-1.260	-0.727	-0.244
C6	1.260	-0.727	-0.244
O7	-2.436	1.407	-0.089
O8	0.000	-2.813	-0.089
O9	2.436	1.407	-0.089
O10	0.000	2.813	0.089
O11	-2.436	-1.407	0.089
O12	2.436	-1.407	0.089
H13	-1.242	0.717	1.347
H14	0.000	-1.434	1.347
H15	1.242	0.717	1.347
H16	0.000	1.434	-1.347
H17	-1.242	-0.717	-1.347
H18	1.242	-0.717	-1.347
H19	-2.506	1.447	-1.048
H20	0.000	-2.894	-1.048
H21	2.506	1.447	-1.048
H22	0.000	2.894	1.048
H23	-2.506	-1.447	1.048
H24	2.506	-1.447	1.048

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		2.5192	2.5192	1.5340	1.5340	2.9495	1.3992	3.7728	3.7728	2.4418	2.4418	4.2707	1.1031	2.7340	2.7340	2.1484	2.1484	3.2976	1.9338	4.0455	4.0455	2.6319	2.6319	4.4219
C2	2.5192		2.5192	2.9495	1.5340	1.5340	3.7728	1.3992	3.7728	4.2707	2.4418	2.4418	2.7340	1.1031	2.7340	3.2976	2.1484	2.1484	4.0455	1.9338	4.0455	4.4219	2.6319	2.6319
C3	2.5192	2.5192		1.5340	2.9495	1.5340	3.7728	3.7728	1.3992	2.4418	4.2707	2.4418	2.7340	2.7340	1.1031	2.1484	3.2976	2.1484	4.0455	4.0455	1.9338	2.6319	4.4219	2.6319
C4	1.5340	2.9495	1.5340		2.5192	2.5192	2.4418	4.2707	2.4418	1.3992	3.7728	3.7728	2.1484	3.2976	2.1484	1.1031	2.7340	2.7340	2.6319	4.4219	2.6319	1.9338	4.0455	4.0455
C5	1.5340	1.5340	2.9495	2.5192		2.5192	2.4418	2.4418	4.2707	3.7728	1.3992	3.7728	2.1484	2.1484	3.2976	2.7340	1.1031	2.7340	2.6319	2.6319	4.4219	4.0455	1.9338	4.0455
C6	2.9495	1.5340	1.5340	2.5192	2.5192		4.2707	2.4418	2.4418	3.7728	3.7728	1.3992	3.2976	2.1484	2.1484	2.7340	2.7340	1.1031	4.4219	2.6319	2.6319	4.0455	4.0455	1.9338
O7	1.3992	3.7728	3.7728	2.4418	2.4418	4.2707		4.8730	4.8730	2.8191	2.8191	5.6297	1.9910	4.0087	4.0087	2.7419	2.7419	4.4298	0.9617	5.0348	5.0348	3.0726	3.0726	5.8193
O8	3.7728	1.3992	3.7728	4.2707	2.4418	2.4418	4.8730		4.8730	5.6297	2.8191	2.8191	4.0087	1.9910	4.0087	4.4298	2.7419	2.7419	5.0348	0.9617	5.0348	5.8193	3.0726	3.0726
O9	3.7728	3.7728	1.3992	2.4418	4.2707	2.4418	4.8730	4.8730		2.8191	5.6297	2.8191	4.0087	4.0087	1.9910	2.7419	4.4298	2.7419	5.0348	5.0348	0.9617	3.0726	5.8193	3.0726
O10	2.4418	4.2707	2.4418	1.3992	3.7728	3.7728	2.8191	5.6297	2.8191		4.8730	4.8730	2.7419	4.4298	2.7419	1.9910	4.0087	4.0087	3.0726	5.8193	3.0726	0.9617	5.0348	5.0348
O11	2.4418	2.4418	4.2707	3.7728	1.3992	3.7728	2.8191	2.8191	5.6297	4.8730		4.8730	2.7419	2.7419	4.4298	4.0087	1.9910	4.0087	3.0726	3.0726	5.8193	5.0348	0.9617	5.0348
O12	4.2707	2.4418	2.4418	3.7728	3.7728	1.3992	5.6297	2.8191	2.8191	4.8730	4.8730		4.4298	2.7419	2.7419	4.0087	4.0087	1.9910	5.8193	3.0726	3.0726	5.0348	5.0348	0.9617
H13	1.1031	2.7340	2.7340	2.1484	2.1484	3.2976	1.9910	4.0087	4.0087	2.7419	2.7419	4.4298		2.4842	2.4842	3.0514	3.0514	3.9347	2.8041	4.5071	4.5071	2.5239	2.5239	4.3383
H14	2.7340	1.1031	2.7340	3.2976	2.1484	2.1484	4.0087	1.9910	4.0087	4.4298	2.7419	2.7419	2.4842		2.4842	3.9347	3.0514	3.0514	4.5071	2.8041	4.5071	4.3383	2.5239	2.5239
H15	2.7340	2.7340	1.1031	2.1484	3.2976	2.1484	4.0087	4.0087	1.9910	2.7419	4.4298	2.7419	2.4842	2.4842		3.0514	3.9347	3.0514	4.5071	4.5071	2.8041	2.5239	4.3383	2.5239
H16	2.1484	3.2976	2.1484	1.1031	2.7340	2.7340	2.7419	4.4298	2.7419	1.9910	4.0087	4.0087	3.0514	3.9347	3.0514		2.4842	2.4842	2.5239	4.3383	2.5239	2.8041	4.5071	4.5071
H17	2.1484	2.1484	3.2976	2.7340	1.1031	2.7340	2.7419	2.7419	4.4298	4.0087	1.9910	4.0087	3.0514	3.0514	3.9347	2.4842		2.4842	2.5239	2.5239	4.3383	4.5071	2.8041	4.5071
H18	3.2976	2.1484	2.1484	2.7340	2.7340	1.1031	4.4298	2.7419	2.7419	4.0087	4.0087	1.9910	3.9347	3.0514	3.0514	2.4842	2.4842		4.3383	2.5239	2.5239	4.5071	4.5071	2.8041
H19	1.9338	4.0455	4.0455	2.6319	2.6319	4.4219	0.9617	5.0348	5.0348	3.0726	3.0726	5.8193	2.8041	4.5071	4.5071	2.5239	2.5239	4.3383		5.0121	5.0121	3.5728	3.5728	6.1552
H20	4.0455	1.9338	4.0455	4.4219	2.6319	2.6319	5.0348	0.9617	5.0348	5.8193	3.0726	3.0726	4.5071	2.8041	4.5071	4.3383	2.5239	2.5239	5.0121		5.0121	6.1552	3.5728	3.5728
H21	4.0455	4.0455	1.9338	2.6319	4.4219	2.6319	5.0348	5.0348	0.9617	3.0726	5.8193	3.0726	4.5071	4.5071	2.8041	2.5239	4.3383	2.5239	5.0121	5.0121		3.5728	6.1552	3.5728
H22	2.6319	4.4219	2.6319	1.9338	4.0455	4.0455	3.0726	5.8193	3.0726	0.9617	5.0348	5.0348	2.5239	4.3383	2.5239	2.8041	4.5071	4.5071	3.5728	6.1552	3.5728		5.0121	5.0121
H23	2.6319	2.6319	4.4219	4.0455	1.9338	4.0455	3.0726	3.0726	5.8193	5.0348	0.9617	5.0348	2.5239	2.5239	4.3383	4.5071	2.8041	4.5071	3.5728	3.5728	6.1552	5.0121		5.0121
H24	4.4219	2.6319	2.6319	4.0455	4.0455	1.9338	5.8193	3.0726	3.0726	5.0348	5.0348	0.9617	4.3383	2.5239	2.5239	4.5071	4.5071	2.8041	6.1552	3.5728	3.5728	5.0121	5.0121

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.397	C1	C4	O10	112.631
C1	C4	H16	108.002	C1	C5	C2	110.397
C1	C5	O11	112.631	C1	C5	H17	108.002
C1	O7	H19	108.564	C2	C5	O11	112.631
C2	C5	H17	108.002	C2	C6	C3	110.397
C2	C6	O12	112.631	C2	C6	H18	108.002
C2	O8	H20	108.564	C3	C4	O10	112.631
C3	C4	H16	108.002	C3	C6	O12	112.631
C3	C6	H18	108.002	C3	O9	H21	108.564
C4	C1	C5	110.397	C4	C1	O7	112.631
C4	C1	H13	108.002	C4	C3	C6	110.397
C4	C3	O9	112.631	C4	C3	H15	108.002
C4	O10	H22	108.564	C5	C1	O7	112.631
C5	C1	H13	108.002	C5	C2	C6	110.397
C5	C2	O8	112.631	C5	C2	H14	108.002
C5	O11	H23	108.564	C6	C2	O8	112.631
C6	C2	H14	108.002	C6	C3	O9	112.631
C6	C3	H15	108.002	C6	O12	H24	108.564
O7	C1	H13	104.821	O8	C2	H14	104.821
O9	C3	H15	104.821	O10	C4	H16	104.821
O11	C5	H17	104.821	O12	C6	H18	104.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.081
2	C	0.081
3	C	0.081
4	C	0.081
5	C	0.081
6	C	0.081
7	O	-0.478
8	O	-0.478
9	O	-0.478
10	O	-0.478
11	O	-0.478
12	O	-0.478
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.086
19	H	0.310
20	H	0.310
21	H	0.310
22	H	0.310
23	H	0.310
24	H	0.310

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	-82.514	0.000	0.000
y	0.000	-82.514	0.000
z	0.000	0.000	-55.626

Traceless
	x	y	z
x	-13.444	0.000	0.000
y	0.000	-13.444	0.000
z	0.000	0.000	26.887

Polar
3z²-r²	53.775
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	12.657	0.000	0.000
y	0.000	12.647	-0.000
z	0.000	-0.000	11.673

<r²> (average value of r²) Å²

<r²>	584.605
(<r²>)^1/2	24.179

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: M06-2X/6-31G(2df,p)

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: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)