CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-682.946356
Energy at 298.15K
HF Energy	-682.946356
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3398	3340	0.00
2	A_1g	2977	2926	0.00
3	A_1g	1417	1393	0.00
4	A_1g	1351	1328	0.00
5	A_1g	1111	1092	0.00
6	A_1g	976	959	0.00
7	A_1g	422	415	0.00
8	A_1g	123	121	0.00
9	A_1u	1321	1298	0.00
10	A_1u	946	930	0.00
11	A_1u	307	302	0.00
12	A_1u	89	87	0.00
13	A_2g	1191	1171	0.00
14	A_2g	605	594	0.00
15	A_2g	101i	99i	0.00
16	A_2u	3397	3340	0.16
17	A_2u	3014	2963	152.56
18	A_2u	1425	1401	51.75
19	A_2u	1291	1269	0.34
20	A_2u	1054	1036	23.08
21	A_2u	551	542	0.06
22	A_2u	217	213	22.14
23	E_g	3397	3339	0.00
23	E_g	3397	3339	0.00
24	E_g	2985	2934	0.00
24	E_g	2985	2934	0.00
25	E_g	1413	1389	0.00
25	E_g	1413	1389	0.00
26	E_g	1362	1339	0.00
26	E_g	1362	1339	0.00
27	E_g	1230	1210	0.00
27	E_g	1230	1210	0.00
28	E_g	1051	1033	0.00
28	E_g	1051	1033	0.00
29	E_g	934	919	0.00
29	E_g	934	919	0.00
30	E_g	397	390	0.00
30	E_g	397	390	0.00
31	E_g	359	353	0.00
31	E_g	359	353	0.00
32	E_g	290	285	0.00
32	E_g	290	285	0.00
33	E_g	73	72	0.00
33	E_g	73	72	0.00
34	E_u	3397	3339	10.00
34	E_u	3397	3339	10.00
35	E_u	2969	2919	0.03
35	E_u	2969	2919	0.03
36	E_u	1395	1371	85.62
36	E_u	1395	1371	85.62
37	E_u	1374	1351	48.66
37	E_u	1374	1351	48.66
38	E_u	1200	1179	65.72
38	E_u	1200	1179	65.72
39	E_u	1072	1054	94.93
39	E_u	1072	1054	94.93
40	E_u	915	899	225.56
40	E_u	915	899	225.56
41	E_u	611	601	9.83
41	E_u	611	601	9.83
42	E_u	281	276	97.76
42	E_u	281	276	97.75
43	E_u	165	162	292.10
43	E_u	165	162	292.10
44	E_u	74	73	14.51
44	E_u	74	73	14.51

Unscaled Zero Point Vibrational Energy (zpe) 40484.5 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 39796.3 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 B97D3/3-21G

A	B	C
0.03177	0.03177	0.01658

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

Geometric Data calculated at B97D3/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.455	0.265
C2	-1.260	-0.727	0.265
C3	1.260	-0.727	0.265
C4	1.260	0.727	-0.265
C5	-1.260	0.727	-0.265
C6	0.000	-1.455	-0.265
O7	0.000	2.884	0.001
O8	-2.498	-1.442	0.001
O9	2.498	-1.442	0.001
O10	2.498	1.442	-0.001
O11	-2.498	1.442	-0.001
O12	0.000	-2.884	-0.001
H13	0.000	1.394	1.367
H14	-1.207	-0.697	1.367
H15	1.207	-0.697	1.367
H16	1.207	0.697	-1.367
H17	-1.207	0.697	-1.367
H18	0.000	-1.394	-1.367
H19	0.000	2.991	-0.994
H20	-2.590	-1.495	-0.994
H21	2.590	-1.495	-0.994
H22	2.590	1.495	0.994
H23	-2.590	1.495	0.994
H24	0.000	-2.991	0.994

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		2.5195	2.5195	1.5484	1.5484	2.9573	1.4539	3.8341	3.8341	2.5120	2.5120	4.3470	1.1037	2.7020	2.7020	2.1673	2.1673	3.2832	1.9867	4.1229	4.1229	2.6911	2.6911	4.5049
C2	2.5195		2.5195	2.9573	1.5484	1.5484	3.8341	1.4539	3.8341	4.3470	2.5120	2.5120	2.7020	1.1037	2.7020	3.2832	2.1673	2.1673	4.1229	1.9867	4.1229	4.5049	2.6911	2.6911
C3	2.5195	2.5195		1.5484	2.9573	1.5484	3.8341	3.8341	1.4539	2.5120	4.3470	2.5120	2.7020	2.7020	1.1037	2.1673	3.2832	2.1673	4.1229	4.1229	1.9867	2.6911	4.5049	2.6911
C4	1.5484	2.9573	1.5484		2.5195	2.5195	2.5120	4.3470	2.5120	1.4539	3.8341	3.8341	2.1673	3.2832	2.1673	1.1037	2.7020	2.7020	2.6911	4.5049	2.6911	1.9867	4.1229	4.1229
C5	1.5484	1.5484	2.9573	2.5195		2.5195	2.5120	2.5120	4.3470	3.8341	1.4539	3.8341	2.1673	2.1673	3.2832	2.7020	1.1037	2.7020	2.6911	2.6911	4.5049	4.1229	1.9867	4.1229
C6	2.9573	1.5484	1.5484	2.5195	2.5195		4.3470	2.5120	2.5120	3.8341	3.8341	1.4539	3.2832	2.1673	2.1673	2.7020	2.7020	1.1037	4.5049	2.6911	2.6911	4.1229	4.1229	1.9867
O7	1.4539	3.8341	3.8341	2.5120	2.5120	4.3470		4.9957	4.9957	2.8843	2.8843	5.7685	2.0222	4.0187	4.0187	2.8483	2.8483	4.4915	1.0006	5.1846	5.1846	3.1025	3.1025	5.9586
O8	3.8341	1.4539	3.8341	4.3470	2.5120	2.5120	4.9957		4.9957	5.7685	2.8843	2.8843	4.0187	2.0222	4.0187	4.4915	2.8483	2.8483	5.1846	1.0006	5.1846	5.9586	3.1025	3.1025
O9	3.8341	3.8341	1.4539	2.5120	4.3470	2.5120	4.9957	4.9957		2.8843	5.7685	2.8843	4.0187	4.0187	2.0222	2.8483	4.4915	2.8483	5.1846	5.1846	1.0006	3.1025	5.9586	3.1025
O10	2.5120	4.3470	2.5120	1.4539	3.8341	3.8341	2.8843	5.7685	2.8843		4.9957	4.9957	2.8483	4.4915	2.8483	2.0222	4.0187	4.0187	3.1025	5.9586	3.1025	1.0006	5.1846	5.1846
O11	2.5120	2.5120	4.3470	3.8341	1.4539	3.8341	2.8843	2.8843	5.7685	4.9957		4.9957	2.8483	2.8483	4.4915	4.0187	2.0222	4.0187	3.1025	3.1025	5.9586	5.1846	1.0006	5.1846
O12	4.3470	2.5120	2.5120	3.8341	3.8341	1.4539	5.7685	2.8843	2.8843	4.9957	4.9957		4.4915	2.8483	2.8483	4.0187	4.0187	2.0222	5.9586	3.1025	3.1025	5.1846	5.1846	1.0006
H13	1.1037	2.7020	2.7020	2.1673	2.1673	3.2832	2.0222	4.0187	4.0187	2.8483	2.8483	4.4915		2.4142	2.4142	3.0695	3.0695	3.9052	2.8510	4.5425	4.5425	2.6189	2.6189	4.4005
H14	2.7020	1.1037	2.7020	3.2832	2.1673	2.1673	4.0187	2.0222	4.0187	4.4915	2.8483	2.8483	2.4142		2.4142	3.9052	3.0695	3.0695	4.5425	2.8510	4.5425	4.4006	2.6189	2.6189
H15	2.7020	2.7020	1.1037	2.1673	3.2832	2.1673	4.0187	4.0187	2.0222	2.8483	4.4915	2.8483	2.4142	2.4142		3.0695	3.9052	3.0695	4.5425	4.5425	2.8510	2.6189	4.4006	2.6189
H16	2.1673	3.2832	2.1673	1.1037	2.7020	2.7020	2.8483	4.4915	2.8483	2.0222	4.0187	4.0187	3.0695	3.9052	3.0695		2.4142	2.4142	2.6189	4.4006	2.6189	2.8510	4.5425	4.5425
H17	2.1673	2.1673	3.2832	2.7020	1.1037	2.7020	2.8483	2.8483	4.4915	4.0187	2.0222	4.0187	3.0695	3.0695	3.9052	2.4142		2.4142	2.6189	2.6189	4.4006	4.5425	2.8510	4.5425
H18	3.2832	2.1673	2.1673	2.7020	2.7020	1.1037	4.4915	2.8483	2.8483	4.0187	4.0187	2.0222	3.9052	3.0695	3.0695	2.4142	2.4142		4.4005	2.6189	2.6189	4.5425	4.5425	2.8510
H19	1.9867	4.1229	4.1229	2.6911	2.6911	4.5049	1.0006	5.1846	5.1846	3.1025	3.1025	5.9586	2.8510	4.5425	4.5425	2.6189	2.6189	4.4005		5.1803	5.1803	3.5916	3.5916	6.3036
H20	4.1229	1.9867	4.1229	4.5049	2.6911	2.6911	5.1846	1.0006	5.1846	5.9586	3.1025	3.1025	4.5425	2.8510	4.5425	4.4006	2.6189	2.6189	5.1803		5.1803	6.3036	3.5916	3.5916
H21	4.1229	4.1229	1.9867	2.6911	4.5049	2.6911	5.1846	5.1846	1.0006	3.1025	5.9586	3.1025	4.5425	4.5425	2.8510	2.6189	4.4006	2.6189	5.1803	5.1803		3.5916	6.3036	3.5916
H22	2.6911	4.5049	2.6911	1.9867	4.1229	4.1229	3.1025	5.9586	3.1025	1.0006	5.1846	5.1846	2.6189	4.4006	2.6189	2.8510	4.5425	4.5425	3.5916	6.3036	3.5916		5.1803	5.1803
H23	2.6911	2.6911	4.5049	4.1229	1.9867	4.1229	3.1025	3.1025	5.9586	5.1846	1.0006	5.1846	2.6189	2.6189	4.4006	4.5425	2.8510	4.5425	3.5916	3.5916	6.3036	5.1803		5.1803
H24	4.5049	2.6911	2.6911	4.1229	4.1229	1.9867	5.9586	3.1025	3.1025	5.1846	5.1846	1.0006	4.4005	2.6189	2.6189	4.5425	4.5425	2.8510	6.3036	3.5916	3.5916	5.1803	5.1803

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	109.918	C1	C4	O10	112.932
C1	C4	H16	108.346	C1	C5	C2	109.918
C1	C5	O11	112.932	C1	C5	H17	108.346
C1	O7	H19	108.651	C2	C5	O11	112.932
C2	C5	H17	108.346	C2	C6	C3	109.918
C2	C6	O12	112.932	C2	C6	H18	108.346
C2	O8	H20	108.651	C3	C4	O10	112.932
C3	C4	H16	108.346	C3	C6	O12	112.932
C3	C6	H18	108.346	C3	O9	H21	108.651
C4	C1	C5	109.918	C4	C1	O7	112.932
C4	C1	H13	108.346	C4	C3	C6	109.918
C4	C3	O9	112.932	C4	C3	H15	108.346
C4	O10	H22	108.651	C5	C1	O7	112.932
C5	C1	H13	108.346	C5	C2	C6	109.918
C5	C2	O8	112.932	C5	C2	H14	108.346
C5	O11	H23	108.651	C6	C2	O8	112.932
C6	C2	H14	108.346	C6	C3	O9	112.932
C6	C3	H15	108.346	C6	O12	H24	108.651
O7	C1	H13	104.020	O8	C2	H14	104.020
O9	C3	H15	104.020	O10	C4	H16	104.020
O11	C5	H17	104.020	O12	C6	H18	104.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.019
2	C	-0.019
3	C	-0.019
4	C	-0.019
5	C	-0.019
6	C	-0.019
7	O	-0.517
8	O	-0.517
9	O	-0.517
10	O	-0.517
11	O	-0.517
12	O	-0.517
13	H	0.197
14	H	0.197
15	H	0.197
16	H	0.197
17	H	0.197
18	H	0.197
19	H	0.339
20	H	0.339
21	H	0.339
22	H	0.339
23	H	0.339
24	H	0.339

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	-83.533	0.000	0.000
y	0.000	-83.533	0.000
z	0.000	0.000	-56.655

Traceless
	x	y	z
x	-13.439	0.000	0.000
y	0.000	-13.439	0.000
z	0.000	0.000	26.879

Polar
3z²-r²	53.757
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	12.070	0.000	0.000
y	0.000	12.071	-0.000
z	0.000	-0.000	10.997

<r²> (average value of r²) Å²

<r²>	607.073
(<r²>)^1/2	24.639

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)