CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-687.220993
Energy at 298.15K
HF Energy	-687.220993
Nuclear repulsion energy	830.671014

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3886	3715	0.00
2	A_1g	3011	2878	0.00
3	A_1g	1440	1376	0.00
4	A_1g	1350	1290	0.00
5	A_1g	1209	1156	0.00
6	A_1g	1021	976	0.00
7	A_1g	119	114	0.00
8	A_1u	1340	1281	0.00
9	A_1u	1041	995	0.00
10	A_1u	96i	92i	0.00
11	A_2g	1182	1130	0.00
12	A_2g	652	624	0.00
13	A_2g	43i	41i	0.00
14	A_2u	3885	3714	112.35
15	A_2u	3042	2908	182.97
16	A_2u	1447	1383	16.44
17	A_2u	1288	1231	0.02
18	A_2u	1152	1102	27.46
19	A_2u	583	557	0.13
20	A_2u	450	430	0.00
21	A_2u	415	397	0.00
22	A_2u	415	397	0.00
23	A_2u	385	368	0.00
24	A_2u	385	368	0.00
25	E_g	3885	3714	0.00
25	E_g	3885	3714	0.00
26	E_g	3018	2885	0.00
26	E_g	3018	2885	0.00
27	E_g	1428	1365	0.00
27	E_g	1428	1365	0.00
28	E_g	1394	1332	0.00
28	E_g	1394	1332	0.00
29	E_g	1212	1158	0.00
29	E_g	1211	1158	0.00
30	E_g	1163	1111	0.00
30	E_g	1163	1111	0.00
31	E_g	1033	988	0.00
31	E_g	1033	988	0.00
32	E_g	322	308	0.00
32	E_g	314	300	61.21
33	E_g	314	300	61.03
33	E_g	291	278	0.00
34	E_g	291	278	0.00
34	E_g	239	229	22.62
35	E_g	36	34	0.00
35	E_g	35	33	0.00
36	E_u	3885	3714	30.94
36	E_u	3885	3714	30.92
37	E_u	3005	2873	2.22
37	E_u	3005	2873	2.21
38	E_u	1424	1361	126.66
38	E_u	1424	1361	126.50
39	E_u	1376	1315	37.90
39	E_u	1376	1315	37.92
40	E_u	1205	1152	176.93
40	E_u	1205	1152	178.16
41	E_u	1162	1111	40.63
41	E_u	1162	1111	39.14
42	E_u	1007	963	243.43
42	E_u	1007	963	243.31
43	E_u	640	612	3.81
43	E_u	640	612	3.89
44	E_u	144	138	278.68
44	E_u	144	138	278.39
45	E_u	65	62	18.29
45	E_u	64	62	18.25

Unscaled Zero Point Vibrational Energy (zpe) 42743.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 40862.4 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 wB97X-D/cc-pVTZ

A	B	C
0.03296	0.03296	0.01724

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.261	0.728	0.245
C2	0.000	-1.456	0.245
C3	1.261	0.728	0.245
C4	0.000	1.456	-0.245
C5	-1.261	-0.728	-0.245
C6	1.261	-0.728	-0.245
O7	-2.447	1.413	-0.078
O8	0.000	-2.825	-0.078
O9	2.447	1.413	-0.078
O10	0.000	2.825	0.078
O11	-2.447	-1.413	0.078
O12	2.447	-1.413	0.078
H13	-1.247	0.720	1.342
H14	0.000	-1.440	1.342
H15	1.247	0.720	1.342
H16	0.000	1.440	-1.342
H17	-1.247	-0.720	-1.342
H18	1.247	-0.720	-1.342
H19	-2.531	1.461	-1.032
H20	0.000	-2.922	-1.032
H21	2.531	1.461	-1.032
H22	0.000	2.922	1.032
H23	-2.531	-1.461	1.032
H24	2.531	-1.461	1.032

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		2.5227	2.5227	1.5364	1.5364	2.9538	1.4063	3.7845	3.7845	2.4529	2.4529	4.2851	1.0973	2.7376	2.7376	2.1479	2.1479	3.3021	1.9438	4.0677	4.0677	2.6504	2.6504	4.4489
C2	2.5227		2.5227	2.9538	1.5364	1.5364	3.7845	1.4063	3.7845	4.2851	2.4529	2.4529	2.7376	1.0973	2.7376	3.3021	2.1479	2.1479	4.0677	1.9438	4.0677	4.4489	2.6504	2.6504
C3	2.5227	2.5227		1.5364	2.9538	1.5364	3.7845	3.7845	1.4063	2.4529	4.2851	2.4529	2.7376	2.7376	1.0973	2.1479	3.3021	2.1479	4.0677	4.0677	1.9438	2.6504	4.4489	2.6504
C4	1.5364	2.9538	1.5364		2.5227	2.5227	2.4529	4.2851	2.4529	1.4063	3.7845	3.7845	2.1479	3.3021	2.1479	1.0973	2.7376	2.7376	2.6504	4.4489	2.6504	1.9438	4.0677	4.0677
C5	1.5364	1.5364	2.9538	2.5227		2.5227	2.4529	2.4529	4.2851	3.7845	1.4063	3.7845	2.1479	2.1479	3.3021	2.7376	1.0973	2.7376	2.6504	2.6504	4.4489	4.0677	1.9438	4.0677
C6	2.9538	1.5364	1.5364	2.5227	2.5227		4.2851	2.4529	2.4529	3.7845	3.7845	1.4063	3.3021	2.1479	2.1479	2.7376	2.7376	1.0973	4.4489	2.6504	2.6504	4.0677	4.0677	1.9438
O7	1.4063	3.7845	3.7845	2.4529	2.4529	4.2851		4.8936	4.8936	2.8296	2.8296	5.6528	1.9838	4.0171	4.0171	2.7541	2.7541	4.4482	0.9593	5.0683	5.0683	3.0818	3.0818	5.8537
O8	3.7845	1.4063	3.7845	4.2851	2.4529	2.4529	4.8936		4.8936	5.6528	2.8296	2.8296	4.0171	1.9838	4.0171	4.4482	2.7541	2.7541	5.0683	0.9593	5.0683	5.8537	3.0818	3.0818
O9	3.7845	3.7845	1.4063	2.4529	4.2851	2.4529	4.8936	4.8936		2.8296	5.6528	2.8296	4.0171	4.0171	1.9838	2.7541	4.4482	2.7541	5.0683	5.0683	0.9593	3.0818	5.8537	3.0818
O10	2.4529	4.2851	2.4529	1.4063	3.7845	3.7845	2.8296	5.6528	2.8296		4.8936	4.8936	2.7541	4.4482	2.7541	1.9838	4.0171	4.0171	3.0818	5.8537	3.0818	0.9593	5.0683	5.0683
O11	2.4529	2.4529	4.2851	3.7845	1.4063	3.7845	2.8296	2.8296	5.6528	4.8936		4.8936	2.7541	2.7541	4.4482	4.0171	1.9838	4.0171	3.0818	3.0818	5.8537	5.0683	0.9593	5.0683
O12	4.2851	2.4529	2.4529	3.7845	3.7845	1.4063	5.6528	2.8296	2.8296	4.8936	4.8936		4.4482	2.7541	2.7541	4.0171	4.0171	1.9838	5.8537	3.0818	3.0818	5.0683	5.0683	0.9593
H13	1.0973	2.7376	2.7376	2.1479	2.1479	3.3021	1.9838	4.0171	4.0171	2.7541	2.7541	4.4482		2.4934	2.4934	3.0453	3.0453	3.9358	2.7989	4.5226	4.5226	2.5496	2.5496	4.3727
H14	2.7376	1.0973	2.7376	3.3021	2.1479	2.1479	4.0171	1.9838	4.0171	4.4482	2.7541	2.7541	2.4934		2.4934	3.9358	3.0453	3.0453	4.5226	2.7989	4.5226	4.3727	2.5496	2.5496
H15	2.7376	2.7376	1.0973	2.1479	3.3021	2.1479	4.0171	4.0171	1.9838	2.7541	4.4482	2.7541	2.4934	2.4934		3.0453	3.9358	3.0453	4.5226	4.5226	2.7989	2.5496	4.3727	2.5496
H16	2.1479	3.3021	2.1479	1.0973	2.7376	2.7376	2.7541	4.4482	2.7541	1.9838	4.0171	4.0171	3.0453	3.9358	3.0453		2.4934	2.4934	2.5496	4.3727	2.5496	2.7989	4.5226	4.5226
H17	2.1479	2.1479	3.3021	2.7376	1.0973	2.7376	2.7541	2.7541	4.4482	4.0171	1.9838	4.0171	3.0453	3.0453	3.9358	2.4934		2.4934	2.5496	2.5496	4.3727	4.5226	2.7989	4.5226
H18	3.3021	2.1479	2.1479	2.7376	2.7376	1.0973	4.4482	2.7541	2.7541	4.0171	4.0171	1.9838	3.9358	3.0453	3.0453	2.4934	2.4934		4.3727	2.5496	2.5496	4.5226	4.5226	2.7989
H19	1.9438	4.0677	4.0677	2.6504	2.6504	4.4489	0.9593	5.0683	5.0683	3.0818	3.0818	5.8537	2.7989	4.5226	4.5226	2.5496	2.5496	4.3727		5.0613	5.0613	3.5778	3.5778	6.1982
H20	4.0677	1.9438	4.0677	4.4489	2.6504	2.6504	5.0683	0.9593	5.0683	5.8537	3.0818	3.0818	4.5226	2.7989	4.5226	4.3727	2.5496	2.5496	5.0613		5.0613	6.1982	3.5778	3.5778
H21	4.0677	4.0677	1.9438	2.6504	4.4489	2.6504	5.0683	5.0683	0.9593	3.0818	5.8537	3.0818	4.5226	4.5226	2.7989	2.5496	4.3727	2.5496	5.0613	5.0613		3.5778	6.1982	3.5778
H22	2.6504	4.4489	2.6504	1.9438	4.0677	4.0677	3.0818	5.8537	3.0818	0.9593	5.0683	5.0683	2.5496	4.3727	2.5496	2.7989	4.5226	4.5226	3.5778	6.1982	3.5778		5.0613	5.0613
H23	2.6504	2.6504	4.4489	4.0677	1.9438	4.0677	3.0818	3.0818	5.8537	5.0683	0.9593	5.0683	2.5496	2.5496	4.3727	4.5226	2.7989	4.5226	3.5778	3.5778	6.1982	5.0613		5.0613
H24	4.4489	2.6504	2.6504	4.0677	4.0677	1.9438	5.8537	3.0818	3.0818	5.0683	5.0683	0.9593	4.3727	2.5496	2.5496	4.5226	4.5226	2.7989	6.1982	3.5778	3.5778	5.0613	5.0613

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.364	C1	C4	O10	112.854
C1	C4	H16	108.120	C1	C5	C2	110.364
C1	C5	O11	112.854	C1	C5	H17	108.119
C1	O7	H19	109.044	C2	C5	O11	112.854
C2	C5	H17	108.120	C2	C6	C3	110.364
C2	C6	O12	112.854	C2	C6	H18	108.120
C2	O8	H20	109.044	C3	C4	O10	112.854
C3	C4	H16	108.120	C3	C6	O12	112.854
C3	C6	H18	108.119	C3	O9	H21	109.044
C4	C1	C5	110.364	C4	C1	O7	112.854
C4	C1	H13	108.120	C4	C3	C6	110.364
C4	C3	O9	112.854	C4	C3	H15	108.120
C4	O10	H22	109.044	C5	C1	O7	112.854
C5	C1	H13	108.119	C5	C2	C6	110.364
C5	C2	O8	112.854	C5	C2	H14	108.120
C5	O11	H23	109.044	C6	C2	O8	112.854
C6	C2	H14	108.120	C6	C3	O9	112.854
C6	C3	H15	108.119	C6	O12	H24	109.044
O7	C1	H13	104.136	O8	C2	H14	104.136
O9	C3	H15	104.136	O10	C4	H16	104.136
O11	C5	H17	104.136	O12	C6	H18	104.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	C	0.005
6	C	0.005
7	O	-0.299
8	O	-0.299
9	O	-0.299
10	O	-0.299
11	O	-0.299
12	O	-0.299
13	H	0.110
14	H	0.110
15	H	0.110
16	H	0.110
17	H	0.110
18	H	0.110
19	H	0.184
20	H	0.184
21	H	0.184
22	H	0.184
23	H	0.184
24	H	0.184

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	-83.845	0.000	0.000
y	0.000	-83.845	0.000
z	0.000	0.000	-55.754

Traceless
	x	y	z
x	-14.045	0.000	0.000
y	0.000	-14.045	0.000
z	0.000	0.000	28.091

Polar
3z²-r²	56.182
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	13.690	0.000	0.000
y	0.000	13.691	0.004
z	0.000	0.004	12.253

<r²> (average value of r²) Å²

<r²>	586.735
(<r²>)^1/2	24.223

All results from a given calculation for C₆H₁₂O₆ (Inositol)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)