CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-683.753912
Energy at 298.15K
HF Energy	-683.753912
Nuclear repulsion energy	835.978326

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3712	3653	0.00
2	A_1g	2883	2837	0.00
3	A_1g	1368	1346	0.00
4	A_1g	1306	1285	0.00
5	A_1g	1221	1201	0.00
6	A_1g	983	967	0.00
7	A_1g	452	445	0.00
8	A_1g	122	120	0.00
9	A_1u	1249	1229	0.00
10	A_1u	1018	1001	0.00
11	A_1u	298	294	0.00
12	A_1u	157i	154i	0.00
13	A_2g	1099	1082	0.00
14	A_2g	630	620	0.00
15	A_2g	155i	153i	0.00
16	A_2u	3710	3651	82.64
17	A_2u	2914	2868	154.76
18	A_2u	1372	1350	26.22
19	A_2u	1272	1251	1.32
20	A_2u	1118	1100	23.80
21	A_2u	578	568	0.58
22	A_2u	215	211	19.85
23	E_g	3710	3651	0.00
23	E_g	3710	3651	0.00
24	E_g	2891	2845	0.00
24	E_g	2891	2845	0.00
25	E_g	1356	1334	0.00
25	E_g	1356	1334	0.00
26	E_g	1319	1298	0.00
26	E_g	1319	1298	0.00
27	E_g	1175	1156	0.00
27	E_g	1175	1156	0.00
28	E_g	1128	1110	0.00
28	E_g	1128	1110	0.00
29	E_g	1027	1011	0.00
29	E_g	1027	1011	0.00
30	E_g	401	394	0.00
30	E_g	401	394	0.00
31	E_g	362	356	0.00
31	E_g	362	356	0.00
32	E_g	270	265	0.00
32	E_g	270	265	0.00
33	E_g	125i	123i	0.00
33	E_g	125i	123i	0.00
34	E_u	3711	3651	24.64
34	E_u	3711	3651	24.64
35	E_u	2878	2832	2.62
35	E_u	2878	2832	2.63
36	E_u	1350	1328	161.70
36	E_u	1350	1328	161.72
37	E_u	1311	1290	7.83
37	E_u	1311	1290	7.84
38	E_u	1177	1159	219.65
38	E_u	1177	1159	219.66
39	E_u	1128	1110	10.38
39	E_u	1128	1110	10.39
40	E_u	990	974	229.39
40	E_u	990	974	229.43
41	E_u	611	601	2.09
41	E_u	611	601	2.09
42	E_u	308	303	59.62
42	E_u	308	303	59.62
43	E_u	75	74	33.52
43	E_u	75	74	33.43
44	E_u	34	34	243.01
44	E_u	34	34	243.12

Unscaled Zero Point Vibrational Energy (zpe) 40689.0 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 40038.0 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/6-31G(2df,p)

A	B	C
0.03347	0.03347	0.01751

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.248	0.721	0.246
C2	0.000	-1.441	0.246
C3	1.248	0.721	0.246
C4	0.000	1.441	-0.246
C5	-1.248	-0.721	-0.246
C6	1.248	-0.721	-0.246
O7	-2.423	1.399	-0.055
O8	0.000	-2.798	-0.055
O9	2.423	1.399	-0.055
O10	0.000	2.798	0.055
O11	-2.423	-1.399	0.055
O12	2.423	-1.399	0.055
H13	-1.210	0.698	1.360
H14	0.000	-1.397	1.360
H15	1.210	0.698	1.360
H16	0.000	1.397	-1.360
H17	-1.210	-0.698	-1.360
H18	1.210	-0.698	-1.360
H19	-2.504	1.446	-1.023
H20	0.000	-2.891	-1.023
H21	2.504	1.446	-1.023
H22	0.000	2.891	1.023
H23	-2.504	-1.446	1.023
H24	2.504	-1.446	1.023

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		2.4965	2.4965	1.5228	1.5228	2.9243	1.3891	3.7452	3.7452	2.4306	2.4306	4.2432	1.1156	2.6990	2.6990	2.1435	2.1435	3.2611	1.9266	4.0265	4.0265	2.6217	2.6217	4.4017
C2	2.4965		2.4965	2.9243	1.5228	1.5228	3.7452	1.3891	3.7452	4.2432	2.4306	2.4306	2.6990	1.1156	2.6990	3.2611	2.1435	2.1435	4.0265	1.9266	4.0265	4.4017	2.6217	2.6217
C3	2.4965	2.4965		1.5228	2.9243	1.5228	3.7452	3.7452	1.3891	2.4306	4.2432	2.4306	2.6990	2.6990	1.1156	2.1435	3.2611	2.1435	4.0265	4.0265	1.9266	2.6217	4.4017	2.6217
C4	1.5228	2.9243	1.5228		2.4965	2.4965	2.4306	4.2432	2.4306	1.3891	3.7452	3.7452	2.1435	3.2611	2.1435	1.1156	2.6990	2.6990	2.6217	4.4017	2.6217	1.9266	4.0265	4.0265
C5	1.5228	1.5228	2.9243	2.4965		2.4965	2.4306	2.4306	4.2432	3.7452	1.3891	3.7452	2.1435	2.1435	3.2611	2.6990	1.1156	2.6990	2.6217	2.6217	4.4017	4.0265	1.9266	4.0265
C6	2.9243	1.5228	1.5228	2.4965	2.4965		4.2432	2.4306	2.4306	3.7452	3.7452	1.3891	3.2611	2.1435	2.1435	2.6990	2.6990	1.1156	4.4017	2.6217	2.6217	4.0265	4.0265	1.9266
O7	1.3891	3.7452	3.7452	2.4306	2.4306	4.2432		4.8455	4.8455	2.7997	2.7997	5.5962	1.9911	3.9608	3.9608	2.7522	2.7522	4.3929	0.9731	5.0210	5.0210	3.0428	3.0428	5.7899
O8	3.7452	1.3891	3.7452	4.2432	2.4306	2.4306	4.8455		4.8455	5.5962	2.7997	2.7997	3.9608	1.9911	3.9608	4.3929	2.7522	2.7522	5.0210	0.9731	5.0210	5.7899	3.0428	3.0428
O9	3.7452	3.7452	1.3891	2.4306	4.2432	2.4306	4.8455	4.8455		2.7997	5.5962	2.7997	3.9608	3.9608	1.9911	2.7522	4.3929	2.7522	5.0210	5.0210	0.9731	3.0428	5.7899	3.0428
O10	2.4306	4.2432	2.4306	1.3891	3.7452	3.7452	2.7997	5.5962	2.7997		4.8455	4.8455	2.7522	4.3929	2.7522	1.9911	3.9608	3.9608	3.0428	5.7899	3.0428	0.9731	5.0210	5.0210
O11	2.4306	2.4306	4.2432	3.7452	1.3891	3.7452	2.7997	2.7997	5.5962	4.8455		4.8455	2.7522	2.7522	4.3929	3.9608	1.9911	3.9608	3.0428	3.0428	5.7899	5.0210	0.9731	5.0210
O12	4.2432	2.4306	2.4306	3.7452	3.7452	1.3891	5.5962	2.7997	2.7997	4.8455	4.8455		4.3929	2.7522	2.7522	3.9608	3.9608	1.9911	5.7899	3.0428	3.0428	5.0210	5.0210	0.9731
H13	1.1156	2.6990	2.6990	2.1435	2.1435	3.2611	1.9911	3.9608	3.9608	2.7522	2.7522	4.3929		2.4194	2.4194	3.0584	3.0584	3.8996	2.8133	4.4755	4.4755	2.5268	2.5268	4.3012
H14	2.6990	1.1156	2.6990	3.2611	2.1435	2.1435	3.9608	1.9911	3.9608	4.3929	2.7522	2.7522	2.4194		2.4194	3.8996	3.0584	3.0584	4.4755	2.8133	4.4755	4.3012	2.5268	2.5268
H15	2.6990	2.6990	1.1156	2.1435	3.2611	2.1435	3.9608	3.9608	1.9911	2.7522	4.3929	2.7522	2.4194	2.4194		3.0584	3.8996	3.0584	4.4755	4.4755	2.8133	2.5268	4.3012	2.5268
H16	2.1435	3.2611	2.1435	1.1156	2.6990	2.6990	2.7522	4.3929	2.7522	1.9911	3.9608	3.9608	3.0584	3.8996	3.0584		2.4194	2.4194	2.5268	4.3012	2.5268	2.8133	4.4755	4.4755
H17	2.1435	2.1435	3.2611	2.6990	1.1156	2.6990	2.7522	2.7522	4.3929	3.9608	1.9911	3.9608	3.0584	3.0584	3.8996	2.4194		2.4194	2.5268	2.5268	4.3012	4.4755	2.8133	4.4755
H18	3.2611	2.1435	2.1435	2.6990	2.6990	1.1156	4.3929	2.7522	2.7522	3.9608	3.9608	1.9911	3.8996	3.0584	3.0584	2.4194	2.4194		4.3012	2.5268	2.5268	4.4755	4.4755	2.8133
H19	1.9266	4.0265	4.0265	2.6217	2.6217	4.4017	0.9731	5.0210	5.0210	3.0428	3.0428	5.7899	2.8133	4.4755	4.4755	2.5268	2.5268	4.3012		5.0075	5.0075	3.5422	3.5422	6.1337
H20	4.0265	1.9266	4.0265	4.4017	2.6217	2.6217	5.0210	0.9731	5.0210	5.7899	3.0428	3.0428	4.4755	2.8133	4.4755	4.3012	2.5268	2.5268	5.0075		5.0075	6.1337	3.5422	3.5422
H21	4.0265	4.0265	1.9266	2.6217	4.4017	2.6217	5.0210	5.0210	0.9731	3.0428	5.7899	3.0428	4.4755	4.4755	2.8133	2.5268	4.3012	2.5268	5.0075	5.0075		3.5422	6.1337	3.5422
H22	2.6217	4.4017	2.6217	1.9266	4.0265	4.0265	3.0428	5.7899	3.0428	0.9731	5.0210	5.0210	2.5268	4.3012	2.5268	2.8133	4.4755	4.4755	3.5422	6.1337	3.5422		5.0075	5.0075
H23	2.6217	2.6217	4.4017	4.0265	1.9266	4.0265	3.0428	3.0428	5.7899	5.0210	0.9731	5.0210	2.5268	2.5268	4.3012	4.4755	2.8133	4.4755	3.5422	3.5422	6.1337	5.0075		5.0075
H24	4.4017	2.6217	2.6217	4.0265	4.0265	1.9266	5.7899	3.0428	3.0428	5.0210	5.0210	0.9731	4.3012	2.5268	2.5268	4.4755	4.4755	2.8133	6.1337	3.5422	3.5422	5.0075	5.0075

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.114	C1	C4	O10	113.098
C1	C4	H16	107.666	C1	C5	C2	110.114
C1	C5	O11	113.098	C1	C5	H17	107.666
C1	O7	H19	108.004	C2	C5	O11	113.098
C2	C5	H17	107.666	C2	C6	C3	110.114
C2	C6	O12	113.098	C2	C6	H18	107.666
C2	O8	H20	108.004	C3	C4	O10	113.098
C3	C4	H16	107.666	C3	C6	O12	113.098
C3	C6	H18	107.666	C3	O9	H21	108.004
C4	C1	C5	110.114	C4	C1	O7	113.098
C4	C1	H13	107.666	C4	C3	C6	110.114
C4	C3	O9	113.098	C4	C3	H15	107.666
C4	O10	H22	108.004	C5	C1	O7	113.098
C5	C1	H13	107.666	C5	C2	C6	110.114
C5	C2	O8	113.098	C5	C2	H14	107.666
C5	O11	H23	108.004	C6	C2	O8	113.098
C6	C2	H14	107.666	C6	C3	O9	113.098
C6	C3	H15	107.666	C6	O12	H24	108.004
O7	C1	H13	104.775	O8	C2	H14	104.775
O9	C3	H15	104.775	O10	C4	H16	104.775
O11	C5	H17	104.775	O12	C6	H18	104.775

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.025
2	C	-0.025
3	C	-0.025
4	C	-0.025
5	C	-0.025
6	C	-0.025
7	O	-0.371
8	O	-0.371
9	O	-0.371
10	O	-0.371
11	O	-0.371
12	O	-0.371
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.094
17	H	0.094
18	H	0.094
19	H	0.303
20	H	0.303
21	H	0.303
22	H	0.303
23	H	0.303
24	H	0.303

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	-80.743	0.000	0.000
y	0.000	-80.743	0.000
z	0.000	0.000	-56.565

Traceless
	x	y	z
x	-12.089	0.000	0.000
y	0.000	-12.089	0.000
z	0.000	0.000	24.177

Polar
3z²-r²	48.355
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	13.419	0.000	0.000
y	0.000	13.419	-0.000
z	0.000	-0.000	12.182

<r²> (average value of r²) Å²

<r²>	577.410
(<r²>)^1/2	24.029

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)