CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-683.460580
Energy at 298.15K
HF Energy	-683.460580
Nuclear repulsion energy	834.223817

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 HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	4157	3760	0.00
2	A_1g	3173	2870	0.00
3	A_1g	1592	1440	0.00
4	A_1g	1454	1315	0.00
5	A_1g	1309	1184	0.00
6	A_1g	1102	997	0.00
7	A_1g	475	429	0.00
8	A_1g	130	117	0.00
9	A_1u	1507	1363	0.00
10	A_1u	1132	1024	0.00
11	A_1u	359	325	0.00
12	A_1u	83i	75i	0.00
13	A_2g	1290	1167	0.00
14	A_2g	695	629	0.00
15	A_2g	109i	99i	0.00
16	A_2u	4155	3758	135.25
17	A_2u	3205	2899	272.33
18	A_2u	1584	1432	18.76
19	A_2u	1377	1245	1.61
20	A_2u	1260	1139	38.96
21	A_2u	620	561	0.34
22	A_2u	256	231	30.16
23	E_g	4155	3758	0.00
23	E_g	4155	3758	0.00
24	E_g	3174	2871	0.00
24	E_g	3174	2871	0.00
25	E_g	1571	1421	0.00
25	E_g	1571	1421	0.00
26	E_g	1545	1397	0.00
26	E_g	1545	1397	0.00
27	E_g	1303	1179	0.00
27	E_g	1303	1179	0.00
28	E_g	1273	1151	0.00
28	E_g	1273	1151	0.00
29	E_g	1112	1005	0.00
29	E_g	1112	1005	0.00
30	E_g	441	399	0.00
30	E_g	441	399	0.00
31	E_g	410	371	0.00
31	E_g	410	371	0.00
32	E_g	323	292	0.00
32	E_g	323	292	0.00
33	E_g	41	37	0.00
33	E_g	41	37	0.00
34	E_u	4156	3758	32.80
34	E_u	4156	3758	32.80
35	E_u	3161	2859	0.86
35	E_u	3161	2859	0.86
36	E_u	1575	1425	140.39
36	E_u	1575	1425	140.39
37	E_u	1492	1349	89.41
37	E_u	1492	1349	89.41
38	E_u	1323	1196	224.48
38	E_u	1323	1196	224.48
39	E_u	1249	1129	21.68
39	E_u	1249	1129	21.68
40	E_u	1089	985	314.40
40	E_u	1089	985	314.40
41	E_u	680	615	6.44
41	E_u	680	615	6.44
42	E_u	336	304	88.08
42	E_u	336	304	88.08
43	E_u	150	135	362.64
43	E_u	150	135	362.64
44	E_u	73	66	39.40
44	E_u	73	66	39.40

Unscaled Zero Point Vibrational Energy (zpe) 45949.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 41556.6 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 HF/6-311G*

A	B	C
0.03321	0.03321	0.01737

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

Geometric Data calculated at HF/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.260	0.728	0.241
C2	0.000	-1.455	0.241
C3	1.260	0.728	0.241
C4	0.000	1.455	-0.241
C5	-1.260	-0.728	-0.241
C6	1.260	-0.728	-0.241
O7	-2.428	1.402	-0.100
O8	0.000	-2.803	-0.100
O9	2.428	1.402	-0.100
O10	0.000	2.803	0.100
O11	-2.428	-1.402	0.100
O12	2.428	-1.402	0.100
H13	-1.259	0.727	1.330
H14	0.000	-1.453	1.330
H15	1.259	0.727	1.330
H16	0.000	1.453	-1.330
H17	-1.259	-0.727	-1.330
H18	1.259	-0.727	-1.330
H19	-2.526	1.458	-1.033
H20	0.000	-2.917	-1.033
H21	2.526	1.458	-1.033
H22	0.000	2.917	1.033
H23	-2.526	-1.458	1.033
H24	2.526	-1.458	1.033

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	1.5330	1.5330	2.9498	1.3905	3.7642	3.7642	2.4323	2.4323	4.2605	1.0891	2.7441	2.7441	2.1413	2.1413	3.3059	1.9395	4.0614	4.0614	2.6474	2.6474	4.4432
C2	2.5202		2.5202	2.9498	1.5330	1.5330	3.7642	1.3905	3.7642	4.2605	2.4323	2.4323	2.7441	1.0891	2.7441	3.3059	2.1413	2.1413	4.0614	1.9395	4.0614	4.4432	2.6474	2.6474
C3	2.5202	2.5202		1.5330	2.9498	1.5330	3.7642	3.7642	1.3905	2.4323	4.2605	2.4323	2.7441	2.7441	1.0891	2.1413	3.3059	2.1413	4.0614	4.0614	1.9395	2.6474	4.4432	2.6474
C4	1.5330	2.9498	1.5330		2.5202	2.5202	2.4323	4.2605	2.4323	1.3905	3.7642	3.7642	2.1413	3.3059	2.1413	1.0891	2.7441	2.7441	2.6474	4.4432	2.6474	1.9395	4.0614	4.0614
C5	1.5330	1.5330	2.9498	2.5202		2.5202	2.4323	2.4323	4.2605	3.7642	1.3905	3.7642	2.1413	2.1413	3.3059	2.7441	1.0891	2.7441	2.6474	2.6474	4.4432	4.0614	1.9395	4.0614
C6	2.9498	1.5330	1.5330	2.5202	2.5202		4.2605	2.4323	2.4323	3.7642	3.7642	1.3905	3.3059	2.1413	2.1413	2.7441	2.7441	1.0891	4.4432	2.6474	2.6474	4.0614	4.0614	1.9395
O7	1.3905	3.7642	3.7642	2.4323	2.4323	4.2605		4.8551	4.8551	2.8101	2.8101	5.6097	1.9665	4.0110	4.0110	2.7222	2.7222	4.4307	0.9406	5.0412	5.0412	3.0778	3.0778	5.8311
O8	3.7642	1.3905	3.7642	4.2605	2.4323	2.4323	4.8551		4.8551	5.6097	2.8101	2.8101	4.0110	1.9665	4.0110	4.4307	2.7222	2.7222	5.0412	0.9406	5.0412	5.8311	3.0778	3.0778
O9	3.7642	3.7642	1.3905	2.4323	4.2605	2.4323	4.8551	4.8551		2.8101	5.6097	2.8101	4.0110	4.0110	1.9665	2.7222	4.4307	2.7222	5.0412	5.0412	0.9406	3.0778	5.8311	3.0778
O10	2.4323	4.2605	2.4323	1.3905	3.7642	3.7642	2.8101	5.6097	2.8101		4.8551	4.8551	2.7222	4.4307	2.7222	1.9665	4.0110	4.0110	3.0778	5.8311	3.0778	0.9406	5.0412	5.0412
O11	2.4323	2.4323	4.2605	3.7642	1.3905	3.7642	2.8101	2.8101	5.6097	4.8551		4.8551	2.7222	2.7222	4.4307	4.0110	1.9665	4.0110	3.0778	3.0778	5.8311	5.0412	0.9406	5.0412
O12	4.2605	2.4323	2.4323	3.7642	3.7642	1.3905	5.6097	2.8101	2.8101	4.8551	4.8551		4.4307	2.7222	2.7222	4.0110	4.0110	1.9665	5.8311	3.0778	3.0778	5.0412	5.0412	0.9406
H13	1.0891	2.7441	2.7441	2.1413	2.1413	3.3059	1.9665	4.0110	4.0110	2.7222	2.7222	4.4307		2.5172	2.5172	3.0319	3.0319	3.9406	2.7802	4.5218	4.5218	2.5436	2.5436	4.3803
H14	2.7441	1.0891	2.7441	3.3059	2.1413	2.1413	4.0110	1.9665	4.0110	4.4307	2.7222	2.7222	2.5172		2.5172	3.9406	3.0319	3.0319	4.5218	2.7802	4.5218	4.3803	2.5436	2.5436
H15	2.7441	2.7441	1.0891	2.1413	3.3059	2.1413	4.0110	4.0110	1.9665	2.7222	4.4307	2.7222	2.5172	2.5172		3.0319	3.9406	3.0319	4.5218	4.5218	2.7802	2.5436	4.3803	2.5436
H16	2.1413	3.3059	2.1413	1.0891	2.7441	2.7441	2.7222	4.4307	2.7222	1.9665	4.0110	4.0110	3.0319	3.9406	3.0319		2.5172	2.5172	2.5436	4.3803	2.5436	2.7802	4.5218	4.5218
H17	2.1413	2.1413	3.3059	2.7441	1.0891	2.7441	2.7222	2.7222	4.4307	4.0110	1.9665	4.0110	3.0319	3.0319	3.9406	2.5172		2.5172	2.5436	2.5436	4.3803	4.5218	2.7802	4.5218
H18	3.3059	2.1413	2.1413	2.7441	2.7441	1.0891	4.4307	2.7222	2.7222	4.0110	4.0110	1.9665	3.9406	3.0319	3.0319	2.5172	2.5172		4.3803	2.5436	2.5436	4.5218	4.5218	2.7802
H19	1.9395	4.0614	4.0614	2.6474	2.6474	4.4432	0.9406	5.0412	5.0412	3.0778	3.0778	5.8311	2.7802	4.5218	4.5218	2.5436	2.5436	4.3803		5.0523	5.0523	3.5748	3.5748	6.1891
H20	4.0614	1.9395	4.0614	4.4432	2.6474	2.6474	5.0412	0.9406	5.0412	5.8311	3.0778	3.0778	4.5218	2.7802	4.5218	4.3803	2.5436	2.5436	5.0523		5.0523	6.1891	3.5748	3.5748
H21	4.0614	4.0614	1.9395	2.6474	4.4432	2.6474	5.0412	5.0412	0.9406	3.0778	5.8311	3.0778	4.5218	4.5218	2.7802	2.5436	4.3803	2.5436	5.0523	5.0523		3.5748	6.1891	3.5748
H22	2.6474	4.4432	2.6474	1.9395	4.0614	4.0614	3.0778	5.8311	3.0778	0.9406	5.0412	5.0412	2.5436	4.3803	2.5436	2.7802	4.5218	4.5218	3.5748	6.1891	3.5748		5.0523	5.0523
H23	2.6474	2.6474	4.4432	4.0614	1.9395	4.0614	3.0778	3.0778	5.8311	5.0412	0.9406	5.0412	2.5436	2.5436	4.3803	4.5218	2.7802	4.5218	3.5748	3.5748	6.1891	5.0523		5.0523
H24	4.4432	2.6474	2.6474	4.0614	4.0614	1.9395	5.8311	3.0778	3.0778	5.0412	5.0412	0.9406	4.3803	2.5436	2.5436	4.5218	4.5218	2.7802	6.1891	3.5748	3.5748	5.0523	5.0523

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.569	C1	C4	O10	112.513
C1	C4	H16	108.303	C1	C5	C2	110.569
C1	C5	O11	112.513	C1	C5	H17	108.303
C1	O7	H19	111.147	C2	C5	O11	112.513
C2	C5	H17	108.303	C2	C6	C3	110.569
C2	C6	O12	112.513	C2	C6	H18	108.303
C2	O8	H20	111.147	C3	C4	O10	112.513
C3	C4	H16	108.303	C3	C6	O12	112.513
C3	C6	H18	108.303	C3	O9	H21	111.147
C4	C1	C5	110.569	C4	C1	O7	112.513
C4	C1	H13	108.303	C4	C3	C6	110.569
C4	C3	O9	112.513	C4	C3	H15	108.303
C4	O10	H22	111.147	C5	C1	O7	112.513
C5	C1	H13	108.303	C5	C2	C6	110.569
C5	C2	O8	112.513	C5	C2	H14	108.303
C5	O11	H23	111.147	C6	C2	O8	112.513
C6	C2	H14	108.303	C6	C3	O9	112.513
C6	C3	H15	108.303	C6	O12	H24	111.147
O7	C1	H13	104.286	O8	C2	H14	104.286
O9	C3	H15	104.286	O10	C4	H16	104.286
O11	C5	H17	104.286	O12	C6	H18	104.286

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.048
2	C	0.048
3	C	0.048
4	C	0.048
5	C	0.048
6	C	0.048
7	O	-0.642
8	O	-0.642
9	O	-0.642
10	O	-0.642
11	O	-0.642
12	O	-0.642
13	H	0.183
14	H	0.183
15	H	0.183
16	H	0.183
17	H	0.183
18	H	0.183
19	H	0.411
20	H	0.411
21	H	0.411
22	H	0.411
23	H	0.411
24	H	0.411

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	-86.643	0.000	0.000
y	0.000	-86.643	0.000
z	0.000	0.000	-54.913

Traceless
	x	y	z
x	-15.865	0.000	0.000
y	0.000	-15.865	0.000
z	0.000	0.000	31.730

Polar
3z²-r²	63.460
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	11.186	0.000	0.000
y	0.000	11.186	0.000
z	0.000	0.000	10.816

<r²> (average value of r²) Å²

<r²>	584.197
(<r²>)^1/2	24.170

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: HF/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: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)