CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G*

	hartrees
Energy at 0K	-683.860772
Energy at 298.15K
HF Energy	-683.860772
Nuclear repulsion energy	835.081067

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 SVWN/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3661	3626	0.00
2	A_1g	2896	2868	0.00
3	A_1g	1389	1376	0.00
4	A_1g	1313	1300	0.00
5	A_1g	1219	1207	0.00
6	A_1g	983	974	0.00
7	A_1g	450	446	0.00
8	A_1g	124	123	0.00
9	A_1u	1263	1251	0.00
10	A_1u	1009	999	0.00
11	A_1u	318	315	0.00
12	A_1u	162i	160i	0.00
13	A_2g	1116	1105	0.00
14	A_2g	630	624	0.00
15	A_2g	155i	154i	0.00
16	A_2u	3660	3624	50.77
17	A_2u	2928	2900	176.10
18	A_2u	1394	1381	36.71
19	A_2u	1272	1260	0.82
20	A_2u	1128	1117	27.44
21	A_2u	577	572	0.92
22	A_2u	214	212	24.77
23	E_g	3660	3624	0.00
23	E_g	3660	3624	0.00
24	E_g	2902	2875	0.00
24	E_g	2902	2875	0.00
25	E_g	1373	1360	0.00
25	E_g	1373	1360	0.00
26	E_g	1333	1320	0.00
26	E_g	1333	1320	0.00
27	E_g	1178	1167	0.00
27	E_g	1178	1167	0.00
28	E_g	1136	1125	0.00
28	E_g	1136	1125	0.00
29	E_g	1022	1012	0.00
29	E_g	1022	1012	0.00
30	E_g	405	402	0.00
30	E_g	405	402	0.00
31	E_g	356	353	0.00
31	E_g	356	353	0.00
32	E_g	286	283	0.00
32	E_g	286	283	0.00
33	E_g	129i	127i	0.00
33	E_g	129i	127i	0.00
34	E_u	3660	3625	24.96
34	E_u	3660	3625	24.97
35	E_u	2889	2861	2.30
35	E_u	2889	2861	2.31
36	E_u	1367	1354	133.23
36	E_u	1367	1354	133.24
37	E_u	1319	1306	23.00
37	E_u	1319	1306	23.01
38	E_u	1180	1169	294.34
38	E_u	1180	1168	294.35
39	E_u	1138	1127	2.90
39	E_u	1138	1127	2.92
40	E_u	987	977	255.77
40	E_u	987	977	255.81
41	E_u	615	610	4.82
41	E_u	615	609	4.82
42	E_u	313	310	98.89
42	E_u	313	310	98.89
43	E_u	80	79	169.94
43	E_u	80	79	169.10
44	E_u	61	60	150.40
44	E_u	61	60	151.27

Unscaled Zero Point Vibrational Energy (zpe) 40744.8 cm^-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 40353.6 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 SVWN/6-311G*

A	B	C
0.03340	0.03340	0.01746

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

Geometric Data calculated at SVWN/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.247	0.720	0.246
C2	0.000	-1.440	0.246
C3	1.247	0.720	0.246
C4	0.000	1.440	-0.246
C5	-1.247	-0.720	-0.246
C6	1.247	-0.720	-0.246
O7	-2.426	1.401	-0.041
O8	0.000	-2.801	-0.041
O9	2.426	1.401	-0.041
O10	0.000	2.801	0.041
O11	-2.426	-1.401	0.041
O12	2.426	-1.401	0.041
H13	-1.209	0.698	1.359
H14	0.000	-1.396	1.359
H15	1.209	0.698	1.359
H16	0.000	1.396	-1.359
H17	-1.209	-0.698	-1.359
H18	1.209	-0.698	-1.359
H19	-2.526	1.459	-1.010
H20	0.000	-2.917	-1.010
H21	2.526	1.459	-1.010
H22	0.000	2.917	1.010
H23	-2.526	-1.459	1.010
H24	2.526	-1.459	1.010

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		2.4948	2.4948	1.5224	1.5224	2.9226	1.3910	3.7469	3.7469	2.4349	2.4349	4.2466	1.1135	2.6966	2.6966	2.1425	2.1425	3.2591	1.9387	4.0452	4.0453	2.6391	2.6391	4.4238
C2	2.4948		2.4948	2.9226	1.5224	1.5224	3.7469	1.3910	3.7469	4.2466	2.4349	2.4349	2.6966	1.1135	2.6966	3.2591	2.1425	2.1425	4.0452	1.9387	4.0452	4.4238	2.6391	2.6391
C3	2.4948	2.4948		1.5224	2.9226	1.5224	3.7469	3.7469	1.3910	2.4349	4.2466	2.4349	2.6966	2.6966	1.1135	2.1425	3.2591	2.1425	4.0453	4.0452	1.9387	2.6391	4.4238	2.6391
C4	1.5224	2.9226	1.5224		2.4948	2.4948	2.4349	4.2466	2.4349	1.3910	3.7469	3.7469	2.1425	3.2591	2.1425	1.1135	2.6966	2.6966	2.6391	4.4238	2.6391	1.9387	4.0452	4.0452
C5	1.5224	1.5224	2.9226	2.4948		2.4948	2.4349	2.4349	4.2466	3.7469	1.3910	3.7469	2.1425	2.1425	3.2591	2.6966	1.1135	2.6966	2.6391	2.6391	4.4238	4.0452	1.9387	4.0453
C6	2.9226	1.5224	1.5224	2.4948	2.4948		4.2466	2.4349	2.4349	3.7469	3.7469	1.3910	3.2591	2.1425	2.1425	2.6966	2.6966	1.1135	4.4238	2.6391	2.6391	4.0452	4.0453	1.9387
O7	1.3910	3.7469	3.7469	2.4349	2.4349	4.2466		4.8519	4.8519	2.8025	2.8025	5.6031	1.9841	3.9581	3.9581	2.7607	2.7607	4.3991	0.9752	5.0464	5.0464	3.0479	3.0479	5.8142
O8	3.7469	1.3910	3.7469	4.2466	2.4349	2.4349	4.8519		4.8519	5.6031	2.8025	2.8025	3.9581	1.9841	3.9581	4.3991	2.7607	2.7607	5.0464	0.9752	5.0464	5.8142	3.0479	3.0479
O9	3.7469	3.7469	1.3910	2.4349	4.2466	2.4349	4.8519	4.8519		2.8025	5.6031	2.8025	3.9581	3.9581	1.9841	2.7607	4.3991	2.7607	5.0464	5.0464	0.9752	3.0479	5.8142	3.0479
O10	2.4349	4.2466	2.4349	1.3910	3.7469	3.7469	2.8025	5.6031	2.8025		4.8519	4.8519	2.7607	4.3991	2.7607	1.9841	3.9581	3.9581	3.0479	5.8142	3.0479	0.9752	5.0464	5.0464
O11	2.4349	2.4349	4.2466	3.7469	1.3910	3.7469	2.8025	2.8025	5.6031	4.8519		4.8519	2.7607	2.7607	4.3991	3.9581	1.9841	3.9581	3.0479	3.0479	5.8142	5.0464	0.9752	5.0464
O12	4.2466	2.4349	2.4349	3.7469	3.7469	1.3910	5.6031	2.8025	2.8025	4.8519	4.8519		4.3991	2.7607	2.7607	3.9581	3.9581	1.9841	5.8142	3.0479	3.0479	5.0464	5.0464	0.9752
H13	1.1135	2.6966	2.6966	2.1425	2.1425	3.2591	1.9841	3.9581	3.9581	2.7607	2.7607	4.3991		2.4177	2.4177	3.0556	3.0556	3.8964	2.8152	4.4879	4.4879	2.5511	2.5511	4.3271
H14	2.6966	1.1135	2.6966	3.2591	2.1425	2.1425	3.9581	1.9841	3.9581	4.3991	2.7607	2.7607	2.4177		2.4177	3.8964	3.0556	3.0556	4.4879	2.8152	4.4879	4.3271	2.5511	2.5511
H15	2.6966	2.6966	1.1135	2.1425	3.2591	2.1425	3.9581	3.9581	1.9841	2.7607	4.3991	2.7607	2.4177	2.4177		3.0556	3.8964	3.0556	4.4879	4.4879	2.8152	2.5511	4.3271	2.5511
H16	2.1425	3.2591	2.1425	1.1135	2.6966	2.6966	2.7607	4.3991	2.7607	1.9841	3.9581	3.9581	3.0556	3.8964	3.0556		2.4177	2.4177	2.5511	4.3271	2.5511	2.8152	4.4879	4.4879
H17	2.1425	2.1425	3.2591	2.6966	1.1135	2.6966	2.7607	2.7607	4.3991	3.9581	1.9841	3.9581	3.0556	3.0556	3.8964	2.4177		2.4177	2.5511	2.5511	4.3271	4.4879	2.8152	4.4879
H18	3.2591	2.1425	2.1425	2.6966	2.6966	1.1135	4.3991	2.7607	2.7607	3.9581	3.9581	1.9841	3.8964	3.0556	3.0556	2.4177	2.4177		4.3271	2.5511	2.5511	4.4879	4.4879	2.8152
H19	1.9387	4.0452	4.0453	2.6391	2.6391	4.4238	0.9752	5.0464	5.0464	3.0479	3.0479	5.8142	2.8152	4.4879	4.4879	2.5511	2.5511	4.3271		5.0526	5.0526	3.5479	3.5479	6.1738
H20	4.0452	1.9387	4.0452	4.4238	2.6391	2.6391	5.0464	0.9752	5.0464	5.8142	3.0479	3.0479	4.4879	2.8152	4.4879	4.3271	2.5511	2.5511	5.0526		5.0526	6.1738	3.5479	3.5479
H21	4.0453	4.0452	1.9387	2.6391	4.4238	2.6391	5.0464	5.0464	0.9752	3.0479	5.8142	3.0479	4.4879	4.4879	2.8152	2.5511	4.3271	2.5511	5.0526	5.0526		3.5479	6.1738	3.5479
H22	2.6391	4.4238	2.6391	1.9387	4.0452	4.0452	3.0479	5.8142	3.0479	0.9752	5.0464	5.0464	2.5511	4.3271	2.5511	2.8152	4.4879	4.4879	3.5479	6.1738	3.5479		5.0526	5.0526
H23	2.6391	2.6391	4.4238	4.0452	1.9387	4.0453	3.0479	3.0479	5.8142	5.0464	0.9752	5.0464	2.5511	2.5511	4.3271	4.4879	2.8152	4.4879	3.5479	3.5479	6.1738	5.0526		5.0526
H24	4.4238	2.6391	2.6391	4.0452	4.0453	1.9387	5.8142	3.0479	3.0479	5.0464	5.0464	0.9752	4.3271	2.5511	2.5511	4.4879	4.4879	2.8152	6.1738	3.5479	3.5479	5.0526	5.0526

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.045	C1	C4	O10	113.317
C1	C4	H16	107.734	C1	C5	C2	110.045
C1	C5	O11	113.317	C1	C5	H17	107.734
C1	O7	H19	108.770	C2	C5	O11	113.317
C2	C5	H17	107.734	C2	C6	C3	110.045
C2	C6	O12	113.317	C2	C6	H18	107.734
C2	O8	H20	108.770	C3	C4	O10	113.317
C3	C4	H16	107.734	C3	C6	O12	113.317
C3	C6	H18	107.734	C3	O9	H21	108.770
C4	C1	C5	110.045	C4	C1	O7	113.317
C4	C1	H13	107.734	C4	C3	C6	110.045
C4	C3	O9	113.317	C4	C3	H15	107.734
C4	O10	H22	108.770	C5	C1	O7	113.317
C5	C1	H13	107.734	C5	C2	C6	110.045
C5	C2	O8	113.317	C5	C2	H14	107.734
C5	O11	H23	108.770	C6	C2	O8	113.317
C6	C2	H14	107.734	C6	C3	O9	113.317
C6	C3	H15	107.734	C6	O12	H24	108.770
O7	C1	H13	104.237	O8	C2	H14	104.237
O9	C3	H15	104.237	O10	C4	H16	104.237
O11	C5	H17	104.237	O12	C6	H18	104.237

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	O	-0.478
8	O	-0.478
9	O	-0.478
10	O	-0.478
11	O	-0.478
12	O	-0.478
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.208
18	H	0.208
19	H	0.387
20	H	0.387
21	H	0.387
22	H	0.387
23	H	0.387
24	H	0.387

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	-83.672	0.000	0.000
y	0.000	-83.672	0.000
z	0.000	0.000	-57.364

Traceless
	x	y	z
x	-13.154	0.000	0.000
y	0.000	-13.154	0.000
z	0.000	0.000	26.308

Polar
3z²-r²	52.616
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	13.308	0.000	0.000
y	0.000	13.308	-0.000
z	0.000	-0.000	12.524

<r²> (average value of r²) Å²

<r²>	580.343
(<r²>)^1/2	24.090

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)