CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-683.909605
Energy at 298.15K
HF Energy	-683.909605
Nuclear repulsion energy	835.307407

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3718	3672	0.00
2	A_1g	2888	2852	0.00
3	A_1g	1376	1359	0.00
4	A_1g	1306	1290	0.00
5	A_1g	1213	1198	0.00
6	A_1g	981	969	0.00
7	A_1g	450	445	0.00
8	A_1g	123	121	0.00
9	A_1u	1256	1240	0.00
10	A_1u	1010	997	0.00
11	A_1u	314	311	0.02
12	A_1u	107i	105i	0.00
13	A_2g	1111	1097	0.00
14	A_2g	632	624	0.00
15	A_2g	74i	73i	0.00
16	A_2u	3716	3670	114.32
17	A_2u	2919	2883	157.93
18	A_2u	1381	1364	36.23
19	A_2u	1267	1251	0.02
20	A_2u	1119	1106	26.05
21	A_2u	578	571	0.78
22	A_2u	214	211	23.90
23	E_g	3716	3670	0.00
23	E_g	3716	3670	0.00
24	E_g	2895	2860	0.00
24	E_g	2895	2860	0.00
25	E_g	1363	1346	0.00
25	E_g	1363	1346	0.00
26	E_g	1325	1308	0.00
26	E_g	1325	1308	0.00
27	E_g	1173	1158	0.00
27	E_g	1173	1158	0.00
28	E_g	1129	1116	0.00
28	E_g	1129	1116	0.00
29	E_g	1021	1009	0.00
29	E_g	1021	1009	0.00
30	E_g	405	400	0.00
30	E_g	405	400	0.00
31	E_g	358	353	0.00
31	E_g	358	353	0.00
32	E_g	283	280	0.00
32	E_g	283	280	0.00
33	E_g	62i	62i	0.00
33	E_g	62i	62i	0.00
34	E_u	3716	3671	28.34
34	E_u	3716	3671	28.35
35	E_u	2882	2847	2.73
35	E_u	2882	2847	2.73
36	E_u	1356	1339	143.18
36	E_u	1356	1339	143.19
37	E_u	1311	1295	7.59
37	E_u	1311	1295	7.60
38	E_u	1174	1159	261.59
38	E_u	1174	1159	261.61
39	E_u	1131	1118	2.41
39	E_u	1131	1118	2.42
40	E_u	986	974	246.46
40	E_u	986	974	246.49
41	E_u	615	607	5.47
41	E_u	615	607	5.47
42	E_u	314	311	95.62
42	E_u	314	311	95.60
43	E_u	135	133	272.89
43	E_u	135	133	272.89
44	E_u	69	68	5.66
44	E_u	69	68	5.67

Unscaled Zero Point Vibrational Energy (zpe) 40987.7 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 40483.5 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/6-311G**

A	B	C
0.03341	0.03341	0.01747

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

Geometric Data calculated at LSDA/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.248	0.721	0.245
C2	0.000	-1.441	0.245
C3	1.248	0.721	0.245
C4	0.000	1.441	-0.245
C5	-1.248	-0.721	-0.245
C6	1.248	-0.721	-0.245
O7	-2.426	1.400	-0.053
O8	0.000	-2.801	-0.053
O9	2.426	1.400	-0.053
O10	0.000	2.801	0.053
O11	-2.426	-1.400	0.053
O12	2.426	-1.400	0.053
H13	-1.210	0.698	1.357
H14	0.000	-1.397	1.357
H15	1.210	0.698	1.357
H16	0.000	1.397	-1.357
H17	-1.210	-0.698	-1.357
H18	1.210	-0.698	-1.357
H19	-2.511	1.450	-1.021
H20	0.000	-2.900	-1.021
H21	2.511	1.450	-1.021
H22	0.000	2.900	1.021
H23	-2.511	-1.450	1.021
H24	2.511	-1.450	1.021

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		2.4960	2.4960	1.5221	1.5221	2.9235	1.3921	3.7479	3.7479	2.4336	2.4336	4.2463	1.1132	2.6978	2.6978	2.1407	2.1407	3.2591	1.9313	4.0330	4.0330	2.6282	2.6282	4.4094
C2	2.4960		2.4960	2.9235	1.5221	1.5221	3.7479	1.3921	3.7479	4.2463	2.4336	2.4336	2.6978	1.1132	2.6978	3.2591	2.1407	2.1407	4.0330	1.9313	4.0330	4.4094	2.6282	2.6282
C3	2.4960	2.4960		1.5221	2.9235	1.5221	3.7479	3.7479	1.3921	2.4336	4.2463	2.4336	2.6978	2.6978	1.1132	2.1407	3.2591	2.1407	4.0330	4.0330	1.9313	2.6282	4.4094	2.6282
C4	1.5221	2.9235	1.5221		2.4960	2.4960	2.4336	4.2463	2.4336	1.3921	3.7479	3.7479	2.1407	3.2591	2.1407	1.1132	2.6978	2.6978	2.6282	4.4094	2.6282	1.9313	4.0330	4.0330
C5	1.5221	1.5221	2.9235	2.4960		2.4960	2.4336	2.4336	4.2463	3.7479	1.3921	3.7479	2.1407	2.1407	3.2591	2.6978	1.1132	2.6978	2.6282	2.6282	4.4094	4.0330	1.9313	4.0330
C6	2.9235	1.5221	1.5221	2.4960	2.4960		4.2463	2.4336	2.4336	3.7479	3.7479	1.3921	3.2591	2.1407	2.1407	2.6978	2.6978	1.1132	4.4094	2.6282	2.6282	4.0330	4.0330	1.9313
O7	1.3921	3.7479	3.7479	2.4336	2.4336	4.2463		4.8513	4.8513	2.8029	2.8029	5.6028	1.9900	3.9620	3.9620	2.7542	2.7542	4.3958	0.9731	5.0310	5.0310	3.0470	3.0470	5.8007
O8	3.7479	1.3921	3.7479	4.2463	2.4336	2.4336	4.8513		4.8513	5.6028	2.8029	2.8029	3.9620	1.9900	3.9620	4.3958	2.7542	2.7542	5.0310	0.9731	5.0310	5.8007	3.0470	3.0470
O9	3.7479	3.7479	1.3921	2.4336	4.2463	2.4336	4.8513	4.8513		2.8029	5.6028	2.8029	3.9620	3.9620	1.9900	2.7542	4.3958	2.7542	5.0310	5.0310	0.9731	3.0470	5.8007	3.0470
O10	2.4336	4.2463	2.4336	1.3921	3.7479	3.7479	2.8029	5.6028	2.8029		4.8513	4.8513	2.7542	4.3958	2.7542	1.9900	3.9620	3.9620	3.0470	5.8007	3.0470	0.9731	5.0310	5.0310
O11	2.4336	2.4336	4.2463	3.7479	1.3921	3.7479	2.8029	2.8029	5.6028	4.8513		4.8513	2.7542	2.7542	4.3958	3.9620	1.9900	3.9620	3.0470	3.0470	5.8007	5.0310	0.9731	5.0310
O12	4.2463	2.4336	2.4336	3.7479	3.7479	1.3921	5.6028	2.8029	2.8029	4.8513	4.8513		4.3958	2.7542	2.7542	3.9620	3.9620	1.9900	5.8007	3.0470	3.0470	5.0310	5.0310	0.9731
H13	1.1132	2.6978	2.6978	2.1407	2.1407	3.2591	1.9900	3.9620	3.9620	2.7542	2.7542	4.3958		2.4195	2.4195	3.0531	3.0531	3.8955	2.8133	4.4794	4.4794	2.5340	2.5340	4.3095
H14	2.6978	1.1132	2.6978	3.2591	2.1407	2.1407	3.9620	1.9900	3.9620	4.3958	2.7542	2.7542	2.4195		2.4195	3.8955	3.0531	3.0531	4.4794	2.8133	4.4794	4.3095	2.5340	2.5340
H15	2.6978	2.6978	1.1132	2.1407	3.2591	2.1407	3.9620	3.9620	1.9900	2.7542	4.3958	2.7542	2.4195	2.4195		3.0531	3.8955	3.0531	4.4794	4.4794	2.8133	2.5340	4.3095	2.5340
H16	2.1407	3.2591	2.1407	1.1132	2.6978	2.6978	2.7542	4.3958	2.7542	1.9900	3.9620	3.9620	3.0531	3.8955	3.0531		2.4195	2.4195	2.5340	4.3095	2.5340	2.8133	4.4794	4.4794
H17	2.1407	2.1407	3.2591	2.6978	1.1132	2.6978	2.7542	2.7542	4.3958	3.9620	1.9900	3.9620	3.0531	3.0531	3.8955	2.4195		2.4195	2.5340	2.5340	4.3095	4.4794	2.8133	4.4794
H18	3.2591	2.1407	2.1407	2.6978	2.6978	1.1132	4.3958	2.7542	2.7542	3.9620	3.9620	1.9900	3.8955	3.0531	3.0531	2.4195	2.4195		4.3095	2.5340	2.5340	4.4794	4.4794	2.8133
H19	1.9313	4.0330	4.0330	2.6282	2.6282	4.4094	0.9731	5.0310	5.0310	3.0470	3.0470	5.8007	2.8133	4.4794	4.4794	2.5340	2.5340	4.3095		5.0221	5.0221	3.5464	3.5464	6.1480
H20	4.0330	1.9313	4.0330	4.4094	2.6282	2.6282	5.0310	0.9731	5.0310	5.8007	3.0470	3.0470	4.4794	2.8133	4.4794	4.3095	2.5340	2.5340	5.0221		5.0221	6.1480	3.5464	3.5464
H21	4.0330	4.0330	1.9313	2.6282	4.4094	2.6282	5.0310	5.0310	0.9731	3.0470	5.8007	3.0470	4.4794	4.4794	2.8133	2.5340	4.3095	2.5340	5.0221	5.0221		3.5464	6.1480	3.5464
H22	2.6282	4.4094	2.6282	1.9313	4.0330	4.0330	3.0470	5.8007	3.0470	0.9731	5.0310	5.0310	2.5340	4.3095	2.5340	2.8133	4.4794	4.4794	3.5464	6.1480	3.5464		5.0221	5.0221
H23	2.6282	2.6282	4.4094	4.0330	1.9313	4.0330	3.0470	3.0470	5.8007	5.0310	0.9731	5.0310	2.5340	2.5340	4.3095	4.4794	2.8133	4.4794	3.5464	3.5464	6.1480	5.0221		5.0221
H24	4.4094	2.6282	2.6282	4.0330	4.0330	1.9313	5.8007	3.0470	3.0470	5.0310	5.0310	0.9731	4.3095	2.5340	2.5340	4.4794	4.4794	2.8133	6.1480	3.5464	3.5464	5.0221	5.0221

picture of Inositol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	110.150	C1	C4	O10	113.172
C1	C4	H16	107.634	C1	C5	C2	110.150
C1	C5	O11	113.172	C1	C5	H17	107.634
C1	O7	H19	108.175	C2	C5	O11	113.172
C2	C5	H17	107.634	C2	C6	C3	110.150
C2	C6	O12	113.172	C2	C6	H18	107.634
C2	O8	H20	108.175	C3	C4	O10	113.172
C3	C4	H16	107.634	C3	C6	O12	113.172
C3	C6	H18	107.634	C3	O9	H21	108.175
C4	C1	C5	110.150	C4	C1	O7	113.172
C4	C1	H13	107.634	C4	C3	C6	110.150
C4	C3	O9	113.172	C4	C3	H15	107.634
C4	O10	H22	108.175	C5	C1	O7	113.172
C5	C1	H13	107.634	C5	C2	C6	110.150
C5	C2	O8	113.172	C5	C2	H14	107.634
C5	O11	H23	108.175	C6	C2	O8	113.172
C6	C2	H14	107.634	C6	C3	O9	113.172
C6	C3	H15	107.634	C6	O12	H24	108.175
O7	C1	H13	104.633	O8	C2	H14	104.633
O9	C3	H15	104.633	O10	C4	H16	104.633
O11	C5	H17	104.633	O12	C6	H18	104.633

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.060
2	C	-0.060
3	C	-0.060
4	C	-0.060
5	C	-0.060
6	C	-0.060
7	O	-0.314
8	O	-0.314
9	O	-0.314
10	O	-0.314
11	O	-0.314
12	O	-0.314
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.134
18	H	0.134
19	H	0.240
20	H	0.240
21	H	0.240
22	H	0.240
23	H	0.240
24	H	0.240

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	-83.196	0.000	0.000
y	0.000	-83.196	0.000
z	0.000	0.000	-57.374

Traceless
	x	y	z
x	-12.911	0.000	0.000
y	0.000	-12.911	0.000
z	0.000	0.000	25.821

Polar
3z²-r²	51.643
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	13.513	0.000	0.000
y	0.000	13.513	-0.000
z	0.000	-0.000	12.629

<r²> (average value of r²) Å²

<r²>	579.661
(<r²>)^1/2	24.076

All results from a given calculation for C₆H₁₂O₆ (Inositol)

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

States and conformations

All results from a given calculation for C₆H₁₂O₆ (Inositol)