CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-683.761265
Energy at 298.15K
HF Energy	-683.761265
Nuclear repulsion energy	833.236479

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3713	3657	0.00
2	A_1g	2902	2858	0.00
3	A_1g	1359	1339	0.00
4	A_1g	1278	1259	0.00
5	A_1g	1216	1198	0.00
6	A_1g	977	962	0.00
7	A_1g	451	445	0.00
8	A_1g	124	122	0.00
9	A_1u	1257	1238	0.00
10	A_1u	1010	995	0.00
11	A_1u	302	298	0.00
12	A_1u	156i	154i	0.00
13	A_2g	1111	1094	0.00
14	A_2g	634	624	0.00
15	A_2g	179i	176i	0.00
16	A_2u	3711	3655	102.75
17	A_2u	2933	2889	147.68
18	A_2u	1365	1345	23.40
19	A_2u	1256	1237	0.31
20	A_2u	1108	1091	18.75
21	A_2u	576	567	0.47
22	A_2u	221	217	27.49
23	E_g	3711	3655	0.00
23	E_g	3711	3655	0.00
24	E_g	2911	2868	0.00
24	E_g	2911	2868	0.00
25	E_g	1345	1325	0.00
25	E_g	1345	1325	0.00
26	E_g	1323	1303	0.00
26	E_g	1323	1303	0.00
27	E_g	1166	1149	0.00
27	E_g	1166	1149	0.00
28	E_g	1118	1102	0.00
28	E_g	1118	1102	0.00
29	E_g	1020	1004	0.00
29	E_g	1020	1004	0.00
30	E_g	405	399	0.00
30	E_g	405	399	0.00
31	E_g	364	358	0.00
31	E_g	364	358	0.00
32	E_g	272	268	0.00
32	E_g	272	268	0.00
33	E_g	125i	123i	0.00
33	E_g	125i	123i	0.00
34	E_u	3711	3656	32.68
34	E_u	3711	3656	32.67
35	E_u	2898	2854	4.03
35	E_u	2898	2854	4.04
36	E_u	1344	1324	113.35
36	E_u	1344	1324	113.37
37	E_u	1300	1280	14.60
37	E_u	1300	1280	14.60
38	E_u	1173	1156	259.92
38	E_u	1173	1156	259.90
39	E_u	1120	1103	11.23
39	E_u	1120	1103	11.25
40	E_u	984	969	246.76
40	E_u	984	969	246.77
41	E_u	619	609	2.00
41	E_u	619	609	2.00
42	E_u	308	303	61.03
42	E_u	308	303	60.99
43	E_u	73	72	10.24
43	E_u	73	72	10.08
44	E_u	32i	32i	333.87
44	E_u	33i	32i	334.02

Unscaled Zero Point Vibrational Energy (zpe) 40589.6 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 39980.7 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 LSDA/6-31+G**

A	B	C
0.03326	0.03326	0.01739

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.250	0.722	0.248
C2	0.000	-1.443	0.248
C3	1.250	0.722	0.248
C4	0.000	1.443	-0.248
C5	-1.250	-0.722	-0.248
C6	1.250	-0.722	-0.248
O7	-2.430	1.403	-0.044
O8	0.000	-2.806	-0.044
O9	2.430	1.403	-0.044
O10	0.000	2.806	0.044
O11	-2.430	-1.403	0.044
O12	2.430	-1.403	0.044
H13	-1.213	0.700	1.362
H14	0.000	-1.401	1.362
H15	1.213	0.700	1.362
H16	0.000	1.401	-1.362
H17	-1.213	-0.700	-1.362
H18	1.213	-0.700	-1.362
H19	-2.541	1.467	-1.013
H20	0.000	-2.934	-1.013
H21	2.541	1.467	-1.013
H22	0.000	2.934	1.013
H23	-2.541	-1.467	1.013
H24	2.541	-1.467	1.013

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		2.4998	2.4998	1.5263	1.5263	2.9289	1.3938	3.7539	3.7539	2.4389	2.4389	4.2541	1.1150	2.7033	2.7033	2.1489	2.1489	3.2683	1.9526	4.0638	4.0638	2.6533	2.6533	4.4432
C2	2.4998		2.4998	2.9289	1.5263	1.5263	3.7539	1.3938	3.7539	4.2541	2.4389	2.4389	2.7033	1.1150	2.7033	3.2683	2.1489	2.1489	4.0638	1.9526	4.0638	4.4432	2.6533	2.6533
C3	2.4998	2.4998		1.5263	2.9289	1.5263	3.7539	3.7539	1.3938	2.4389	4.2541	2.4389	2.7033	2.7033	1.1150	2.1489	3.2683	2.1489	4.0638	4.0638	1.9526	2.6533	4.4432	2.6533
C4	1.5263	2.9289	1.5263		2.4998	2.4998	2.4389	4.2541	2.4389	1.3938	3.7539	3.7539	2.1489	3.2683	2.1489	1.1150	2.7033	2.7033	2.6533	4.4432	2.6533	1.9526	4.0638	4.0638
C5	1.5263	1.5263	2.9289	2.4998		2.4998	2.4389	2.4389	4.2541	3.7539	1.3938	3.7539	2.1489	2.1489	3.2683	2.7033	1.1150	2.7033	2.6533	2.6533	4.4432	4.0638	1.9526	4.0638
C6	2.9289	1.5263	1.5263	2.4998	2.4998		4.2541	2.4389	2.4389	3.7539	3.7539	1.3938	3.2683	2.1489	2.1489	2.7033	2.7033	1.1150	4.4432	2.6533	2.6533	4.0638	4.0638	1.9526
O7	1.3938	3.7539	3.7539	2.4389	2.4389	4.2541		4.8601	4.8601	2.8074	2.8074	5.6126	1.9885	3.9680	3.9680	2.7644	2.7644	4.4083	0.9771	5.0645	5.0645	3.0605	3.0605	5.8362
O8	3.7539	1.3938	3.7539	4.2541	2.4389	2.4389	4.8601		4.8601	5.6126	2.8074	2.8074	3.9680	1.9885	3.9680	4.4083	2.7644	2.7644	5.0645	0.9771	5.0645	5.8362	3.0605	3.0605
O9	3.7539	3.7539	1.3938	2.4389	4.2541	2.4389	4.8601	4.8601		2.8074	5.6126	2.8074	3.9680	3.9680	1.9885	2.7644	4.4083	2.7644	5.0645	5.0645	0.9771	3.0605	5.8362	3.0605
O10	2.4389	4.2541	2.4389	1.3938	3.7539	3.7539	2.8074	5.6126	2.8074		4.8601	4.8601	2.7644	4.4083	2.7644	1.9885	3.9680	3.9680	3.0605	5.8362	3.0605	0.9771	5.0645	5.0645
O11	2.4389	2.4389	4.2541	3.7539	1.3938	3.7539	2.8074	2.8074	5.6126	4.8601		4.8601	2.7644	2.7644	4.4083	3.9680	1.9885	3.9680	3.0605	3.0605	5.8362	5.0645	0.9771	5.0645
O12	4.2541	2.4389	2.4389	3.7539	3.7539	1.3938	5.6126	2.8074	2.8074	4.8601	4.8601		4.4083	2.7644	2.7644	3.9680	3.9680	1.9885	5.8362	3.0605	3.0605	5.0645	5.0645	0.9771
H13	1.1150	2.7033	2.7033	2.1489	2.1489	3.2683	1.9885	3.9680	3.9680	2.7644	2.7644	4.4083		2.4260	2.4260	3.0638	3.0638	3.9080	2.8273	4.5078	4.5078	2.5653	2.5653	4.3483
H14	2.7033	1.1150	2.7033	3.2683	2.1489	2.1489	3.9680	1.9885	3.9680	4.4083	2.7644	2.7644	2.4260		2.4260	3.9080	3.0638	3.0638	4.5078	2.8273	4.5078	4.3483	2.5653	2.5653
H15	2.7033	2.7033	1.1150	2.1489	3.2683	2.1489	3.9680	3.9680	1.9885	2.7644	4.4083	2.7644	2.4260	2.4260		3.0638	3.9080	3.0638	4.5078	4.5078	2.8273	2.5653	4.3483	2.5653
H16	2.1489	3.2683	2.1489	1.1150	2.7033	2.7033	2.7644	4.4083	2.7644	1.9885	3.9680	3.9680	3.0638	3.9080	3.0638		2.4260	2.4260	2.5653	4.3483	2.5653	2.8273	4.5078	4.5078
H17	2.1489	2.1489	3.2683	2.7033	1.1150	2.7033	2.7644	2.7644	4.4083	3.9680	1.9885	3.9680	3.0638	3.0638	3.9080	2.4260		2.4260	2.5653	2.5653	4.3483	4.5078	2.8273	4.5078
H18	3.2683	2.1489	2.1489	2.7033	2.7033	1.1150	4.4083	2.7644	2.7644	3.9680	3.9680	1.9885	3.9080	3.0638	3.0638	2.4260	2.4260		4.3483	2.5653	2.5653	4.5078	4.5078	2.8273
H19	1.9526	4.0638	4.0638	2.6533	2.6533	4.4432	0.9771	5.0645	5.0645	3.0605	3.0605	5.8362	2.8273	4.5078	4.5078	2.5653	2.5653	4.3483		5.0811	5.0811	3.5654	3.5654	6.2073
H20	4.0638	1.9526	4.0638	4.4432	2.6533	2.6533	5.0645	0.9771	5.0645	5.8362	3.0605	3.0605	4.5078	2.8273	4.5078	4.3483	2.5653	2.5653	5.0811		5.0811	6.2073	3.5654	3.5654
H21	4.0638	4.0638	1.9526	2.6533	4.4432	2.6533	5.0645	5.0645	0.9771	3.0605	5.8362	3.0605	4.5078	4.5078	2.8273	2.5653	4.3483	2.5653	5.0811	5.0811		3.5654	6.2073	3.5654
H22	2.6533	4.4432	2.6533	1.9526	4.0638	4.0638	3.0605	5.8362	3.0605	0.9771	5.0645	5.0645	2.5653	4.3483	2.5653	2.8273	4.5078	4.5078	3.5654	6.2073	3.5654		5.0811	5.0811
H23	2.6533	2.6533	4.4432	4.0638	1.9526	4.0638	3.0605	3.0605	5.8362	5.0645	0.9771	5.0645	2.5653	2.5653	4.3483	4.5078	2.8273	4.5078	3.5654	3.5654	6.2073	5.0811		5.0811
H24	4.4432	2.6533	2.6533	4.0638	4.0638	1.9526	5.8362	3.0605	3.0605	5.0645	5.0645	0.9771	4.3483	2.5653	2.5653	4.5078	4.5078	2.8273	6.2073	3.5654	3.5654	5.0811	5.0811

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.953	C1	C4	O10	113.199
C1	C4	H16	107.880	C1	C5	C2	109.953
C1	C5	O11	113.199	C1	C5	H17	107.880
C1	O7	H19	109.629	C2	C5	O11	113.199
C2	C5	H17	107.880	C2	C6	C3	109.953
C2	C6	O12	113.199	C2	C6	H18	107.880
C2	O8	H20	109.629	C3	C4	O10	113.199
C3	C4	H16	107.880	C3	C6	O12	113.199
C3	C6	H18	107.880	C3	O9	H21	109.629
C4	C1	C5	109.953	C4	C1	O7	113.199
C4	C1	H13	107.880	C4	C3	C6	109.953
C4	C3	O9	113.199	C4	C3	H15	107.880
C4	O10	H22	109.629	C5	C1	O7	113.199
C5	C1	H13	107.880	C5	C2	C6	109.953
C5	C2	O8	113.199	C5	C2	H14	107.880
C5	O11	H23	109.629	C6	C2	O8	113.199
C6	C2	H14	107.880	C6	C3	O9	113.199
C6	C3	H15	107.880	C6	O12	H24	109.629
O7	C1	H13	104.312	O8	C2	H14	104.312
O9	C3	H15	104.312	O10	C4	H16	104.312
O11	C5	H17	104.312	O12	C6	H18	104.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.127
3	C	-0.127
4	C	-0.127
5	C	-0.127
6	C	-0.127
7	O	-0.407
8	O	-0.407
9	O	-0.407
10	O	-0.407
11	O	-0.407
12	O	-0.407
13	H	0.171
14	H	0.171
15	H	0.171
16	H	0.171
17	H	0.171
18	H	0.171
19	H	0.363
20	H	0.363
21	H	0.363
22	H	0.363
23	H	0.363
24	H	0.363

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	-86.348	0.000	0.000
y	0.000	-86.348	0.000
z	0.000	0.000	-57.954

Traceless
	x	y	z
x	-14.197	0.000	0.000
y	0.000	-14.197	0.000
z	0.000	0.000	28.394

Polar
3z²-r²	56.789
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	15.619	0.000	0.000
y	0.000	15.619	-0.001
z	0.000	-0.001	13.378

<r²> (average value of r²) Å²

<r²>	583.949
(<r²>)^1/2	24.165

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)